@article {2278,
	title = {Accurate calculation of N1s and C1s core electron binding energies of substituted pyridines. Correlation with basicity and with Hammett substituent constants},
	journal = {Journal of Molecular Structure-Theochem},
	volume = {863},
	number = {1-3},
	year = {2008},
	note = {ISI Document Delivery No.: 342NSTimes Cited: 6Cited Reference Count: 23Takahata, Yuji Wulfman, Carl E. Chong, Delano P.},
	month = {Aug},
	pages = {33-38},
	type = {Article},
	abstract = {Substituent shifts of the energetics of four related ionization processes of pyridines and benzoic acids (Fig. I) were investigated. The first process is core-electron ionization of gas-phase pyridines (Fig. 1A), while the second concerns gas-phase acid-base reaction between a substituted pyridine and a Conjugated acid (Fig. 1B), and the third and fourth processes are the acid dissociation of substituted benzoic acids in aqueous solution (Fig. 1C and in vacuum (Fig. 1D), respectively. Core-electron binding energies for the first process Were Calculated using density-functional theory with the scheme Delta E-KS (PW86x-PW91c/TZP+C-ret)//HF/6-31G*. Average absolute deviation of calculated core electron binding energy shifts at N atom in Substituted pyridines from experiment was 0.08 eV. The shift at N coincides highly with that at a ring carbon atom. The four shifts corresponding to the four processes shown in Figs. 1A-D correlate strongly with one another. with numerical values fairly close to each other when expressed in unit of electron volts. (C) 2008 Elsevier B.V. All rights reserved.},
	keywords = {acid dissociation, BENZENE-DERIVATIVES, CEBE shifts, DENSITY-FUNCTIONAL CALCULATION, DFT, Hammett substituent (sigma) constant, ionization processes, PARAMETERS, pyridines, SHIFTS, SIGMA CONSTANTS, SPECTROSCOPY},
	isbn = {0166-1280},
	url = {<Go to ISI>://000258791400006},
	author = {Takahata, Y. and Wulfman, C. E. and Chong, D. P.}
}
@article {1574,
	title = {High resolution laser induced fluorescence spectroscopy of the [18.8] (3)Phi(i)-X (3)Phi(i) (0,0) band of cobalt monofluoride},
	journal = {Journal of Chemical Physics},
	volume = {125},
	number = {6},
	year = {2006},
	note = {ISI Document Delivery No.: 073TITimes Cited: 5Cited Reference Count: 33Steimle, Timothy C. Ma, Tongmei Adam, Allan G. Hamilton, William D. Merer, Anthony J.},
	month = {Aug},
	pages = {9},
	type = {Article},
	abstract = {The fine and hyperfine interaction parameters in the [18.8] (3)Phi (upsilon=0) and X (3)Phi (upsilon=0) states of cobalt monofluoride, CoF, have been determined from an analysis of high-resolution laser induced fluorescence spectra of the [18.8] (3)Phi(3)-X (3)Phi(3) and [18.8] (3)Phi(4)-X (3)Phi(4) band systems. The previously reported pure rotational transitions of the X (3)Phi(4)(upsilon=0) state [T. Okabayashi and M. Tanimoto, J. Mol. Spectrosc. 221, 149 (2003)] were included in the data set. The hyperfine parameters for Co-59 (I=7/2) and F-19 (I=1/2) have been interpreted using atomic data together with a proposed molecular orbital description for the [18.8](3)Phi(i) and X (3)Phi(i) states. A comparison of the hyperfine parameters in the X (3)Phi state of cobalt monohydride, CoH, with those of the X (3)Phi state of CoF reveals that the bonding in the two molecules is significantly different. It is shown that, in a situation where the Omega substates of a multiplet degenerate electronic state are analyzed separately, the Fermi contact parameter b can be determined with fair accuracy from the apparent centrifugal distortion of the hyperfine structure. (c) 2006 American Institute of Physics.},
	keywords = {ALTERNATING COPOLYMERIZATION, CARBON-DIOXIDE, COF, COMPLEXES, ELECTRONIC-SPECTRUM, GROUND-STATE, HYPERFINE-STRUCTURE, PARAMETERS, PROPYLENE-OXIDE, TRANSITION-METAL},
	isbn = {0021-9606},
	url = {<Go to ISI>://000239765100017},
	author = {Steimle, T. C. and Ma, T. M. and Adam, A. G. and Hamilton, W. D. and Merer, A. J.}
}
@article {1523,
	title = {Kirkwood-Buff integrals of aqueous alcohol binary mixtures},
	journal = {Journal of Chemical Physics},
	volume = {124},
	number = {12},
	year = {2006},
	note = {ISI Document Delivery No.: 028CPTimes Cited: 16Cited Reference Count: 32},
	month = {Mar},
	pages = {9},
	type = {Article},
	abstract = {The Kirkwood-Buff integrals of some binary aqueous alcohol mixtures are computed from the available vapor pressure measurements and compared with previous results as well as small angle neutron scattering experiments. The emphasis of the present report is on accuracy of the results that can be achieved by these two different types of measurements. This seems to be needed, mainly in view of the discrepancies between the various published results, as shown herein. It is argued that agreement in peak positions is more important than that in magnitude. In general, very good agreement is obtained by both methods, and sources of disagreements are discussed. The issue of the computer simulations of aqueous systems and the problematics related to correlations, microheterogeneity, and consequently the Kirkwood-Buff integrals are equally discussed herein.},
	keywords = {25-DEGREES-C, fluctuations, FORCE-FIELD, LIQUID-MIXTURES, MIXING SCHEME, PARAMETERS, PARTICLE NUMBER, TERT-BUTYL ALCOHOL, WATER MIXTURES, X-RAY-SCATTERING},
	isbn = {0021-9606},
	url = {<Go to ISI>://000236464000052},
	author = {Perera, A. and Sokolic, F. and Almasy, L. and Koga,Yoshikata}
}
@article {5216,
	title = {Fourier transform microwave spectroscopy of cyanides and isocyanides of Al, Ga, and In},
	journal = {Journal of Molecular Spectroscopy},
	volume = {209},
	number = {2},
	year = {2001},
	note = {ISI Document Delivery No.: 490JPTimes Cited: 22Cited Reference Count: 44},
	month = {Oct},
	pages = {178-191},
	type = {Article},
	abstract = {Microwave spectra of the three Group 13 metal cyanide pairs AlNC/AlCN, GaNC/GaCN, and InNC/InCN have been measured in the frequency range 6-25 GHz using a pulsed jet cavity Fourier transform microwave spectrometer. The molecules were prepared by ablating the metal with a pulsed Nd:YAG laser and allowing the vapor to react with cyanogen or acetonitrile contained in the Ar backing gas of the jet. The spectra are those of linear molecules. Rotational constants. centrifugal distortion constants. and nuclear quadrupole coupling constants have been precisely evaluated. Molecular geometries determined from the rotational constants using a linear model have revealed unexpectedly short NC bond lengths for the isocyanides, MNC, and are interpreted in terms of a broadened potential well for the bending mode of these molecules. This interpretation is confirmed with ab initio calculations. The centrifugal distortion constants are consistent with this picture. A new formulation of the rigid bender model has produced plausible values for bond lengths and bending amplitudes for the isocyanides. The N-14 quadrupole coupling constants are discussed in terms of the approximate bending amplitudes. A description of the bonding in the molecules has been obtained using Townes-Dailey theory. (C) 2001 Academic Press.},
	keywords = {aluminum, ATOMS, CORRELATED MOLECULAR CALCULATIONS, EQUILIBRIUM, GAUSSIAN-BASIS SETS, IRC+10216, MONOCYANIDES, PARAMETERS, SPECTRUM, STRUCTURE, TRENDS},
	isbn = {0022-2852},
	url = {<Go to ISI>://000172049000004},
	author = {Walker, K. A. and Evans, C. J. and Suh, S. H. K. and Gerry, M. C. L. and Watson, J. K. G.}
}
@article {4946,
	title = {Accurate density-functional calculation of core-electron binding energies of some substituted benzenes},
	journal = {Bulletin of the Chemical Society of Japan},
	volume = {73},
	number = {11},
	year = {2000},
	note = {ISI Document Delivery No.: 380KRTimes Cited: 7Cited Reference Count: 32},
	month = {Nov},
	pages = {2453-2460},
	type = {Article},
	abstract = {The core electron binding energies (CEBE{\textquoteright}s) of benzene, seven monosubstituted benzenes (Ph-X) and one disubstituted benzene (p-NH2-C6H4-NO2) were calculated using density-functional theory (DFT). The unrestricted generalized transition-state (uGTS) model was employed. The DeMon DFT program with a combined functional of Becke{\textquoteright}s exchange (B88) with Perdew{\textquoteright}s correlation (P86) was used. The average absolute deviation of the calculated CEBE{\textquoteright}s of the title compounds was 0.3 eV when the cc-pVDZ basis set was used. The "CEBE shift" of the ring carbon in Ph-X was calculated while taking the CEBE on the ring carbon in Ph-H as a reference. The thus-calculated CEBE shifts agree with experiment within the value of the average absolute deviation, 0.1 eV. The signs and quantitative numerical values of the CEBE shifts are very close to the corresponding Hammett sigma constants.},
	keywords = {APPROXIMATION, BORON, DERIVATIVES, GAS, PARAMETERS, RAY PHOTOELECTRON-SPECTROSCOPY, SPECTRA, ZETA BASIS-SET},
	isbn = {0009-2673},
	url = {<Go to ISI>://000165701500004},
	author = {Takahata, Y. and Chong, D. P.}
}
@article {4934,
	title = {The electronic spectrum of germanium methylidyne (GeCH), the prototypical organogermanium compound},
	journal = {Journal of Chemical Physics},
	volume = {112},
	number = {19},
	year = {2000},
	note = {ISI Document Delivery No.: 309QCTimes Cited: 11Cited Reference Count: 30},
	month = {May},
	pages = {8417-8425},
	type = {Article},
	abstract = {The (A) over tilde (2)Sigma(+)-(X) over tilde (2)Pi(i) electronic transition of jet-cooled germanium methylidyne has been recorded in the 730-555 nm region by laser-induced fluorescence techniques. The radical was produced in a pulsed electric discharge using tetramethylgermane as the precursor. The band system consists of perpendicular and vibronically induced parallel bands with upper state frequencies of nu(2){\textquoteright}=638/497 cm(-1) and nu(3){\textquoteright}=990/952 cm(-1) for GeCH/GeCD. The (2)Sigma(+)-(2)Pi(3/2) components of the 0(0)(0) bands of GeCH and GeCD and the 2(0)(1) band of GeCH have been recorded with sufficient resolution to assign the transitions of the Ge-70, Ge-72, Ge-74, and Ge-76 isotopomers. The rotational constants of the various hydrogen and germanium isotopomers were used to derive the following molecular structures: r(0)"(Ge-C)=1.775 79(21) Angstrom, r(0)"(C-H)=1.0673(12) Angstrom, r(0){\textquoteright}(Ge- C)=1.673 66(8) Angstrom, and r(0){\textquoteright}(C-H)=1.0589(5) Angstrom. The ground state germanium-carbon bond length is typical for a Ge=C double bond, but in the excited state it corresponds to a triple bond. This is a consequence of promotion of an electron from a nonbonding sigma orbital to a pi bonding orbital to form the ...sigma(1)pi(4)((2)Sigma(+)) excited state. In this study we provide the first experimental value for the length of the germanium-carbon triple bond. (C) 2000 American Institute of Physics. [S0021-9606(00)01619-6].},
	keywords = {MOLECULAR-STRUCTURE, PARAMETERS, SPECTROSCOPY, SYSTEM},
	isbn = {0021-9606},
	url = {<Go to ISI>://000086778300024},
	author = {Smith, T. C. and Li, H. Y. and Clouthier, D. J. and Kingston, C. T. and Merer, A. J.}
}
@article {4206,
	title = {The effect of complexation additives on analyte migration behavior in capillary electrochromatography},
	journal = {Electrophoresis},
	volume = {19},
	number = {8-9},
	year = {1998},
	note = {ISI Document Delivery No.: ZY715Times Cited: 6Cited Reference Count: 22},
	month = {Jun},
	pages = {1452-1460},
	type = {Article},
	abstract = {In capillary electrochromatography (CEC), analytes often have different mobilities in the mobile phase, and often are involved in multiple equilibria. In this paper, the migration behavior of an analyte in CEC is described by a general equation in which individual capacity factors are used to describe the tendency of the analyte to exist as the various analyte species present in a separation system, and the effects of both field and equilibrium are accounted for. The resolution of two analytes is shown to be related linearly to the ratio of their migration rates. The effect of the electroosmotic flow (EOF) in CEC is more complicated than in CE because it is experienced only by a fraction of the analyte, whereas in CE, it is experienced by all analyte species. A procedure for calculating the electrophoretic mobility of the analyte based on the fraction of the analyte in the buffer is demonstrated. The effect of the EOF on resolution is also discussed.},
	keywords = {additives, capillary electrochromatography, COMPLEXATION, ELECTROPHORESIS, LIQUID-CHROMATOGRAPHY, multiple equilibria, PARAMETERS, separation theory, SEPARATIONS},
	isbn = {0173-0835},
	url = {<Go to ISI>://000074652100040},
	author = {Bowser, M. T. and Chen, D. D. Y.}
}
@article {4428,
	title = {N-14 hyperfine structure in the pure rotational spectrum of (MgNC)-Mg-24-N-14-C-12},
	journal = {Journal of Molecular Spectroscopy},
	volume = {189},
	number = {1},
	year = {1998},
	note = {ISI Document Delivery No.: ZM048Times Cited: 12Cited Reference Count: 44},
	month = {May},
	pages = {40-45},
	type = {Article},
	abstract = {The pure rotational spectrum of (MgNC)-Mg-24-N-14-C-12, between 11.9 and 23.9 GHz, has been measured using a pulsed jet Fourier transform microwave spectrometer. The hyperfine structure due to the N-14 nucleus has been measured, and the nuclear quadrupole coupling, Fermi contact, and dipole-dipole interaction constants have been determined. The ionic character of the metal-isocyanide bond has been investigated through the nuclear quadrupole and magnetic hyperfine parameters. (C) 1998 Academic Press.},
	keywords = {ABINITIO, INTERSTELLAR, IRC+10216, MG-BEARING MOLECULE, MILLIMETER, PARAMETERS, PREDICTION, RESONANCE, SEARCHES, spectroscopic constants},
	isbn = {0022-2852},
	url = {<Go to ISI>://000073499500005},
	author = {Walker, K. A. and Gerry, M. C. L.}
}
@article {4222,
	title = {A new linear ion trap time-of-flight system with tandem mass spectrometry capabilities},
	journal = {Rapid Communications in Mass Spectrometry},
	volume = {12},
	number = {20},
	year = {1998},
	note = {ISI Document Delivery No.: 130DBTimes Cited: 92Cited Reference Count: 64},
	pages = {1463-1474},
	type = {Article},
	abstract = {A new hybrid linear ion trap time-of-flight mass spectrometer has been constructed and the first results for tandem-in-time MS/MS in a 2-dimensional Paul trap are presented. The instrument consists of an electrospray ionization source and two radio frequency (RF) only quadrupoles operating at a pressure of 7 mTorr N-2 which are coupled orthogonally to a linear TOFMS. Ions are trapped in an RF-only quadrupole through the application of timed stopping potentials on the entrance and exit apertures. Through the coupling of an auxiliary waveform generator on one pair of the ion trap rods a small dipolar excitation voltage is superimposed on the quadrupolar electric field. This voltage is used for precursor isolation via broadband excitation and collision induced dissociation through mass selective resonant excitation. Instrumental performance and choice of operating parameters are demonstrated by recording fragment spectra for +3 ions of renin substrate and fl ions of reserpine. TOFMS mass resolution (m/Delta m)(FWHM) is as high as 740 at m/z = 609. Fragmentation efficiency is greater than 50\% and excitation mass resolution is 60-75. (C) 1998 John Wiley \& Sons, Ltd.},
	keywords = {DECOMPOSITION, EJECTION, ELECTROSPRAY-IONIZATION, FREQUENCY STANDARD APPLICATIONS, MOLECULE REACTION, PARAMETERS, PERFORMANCE, PROTEINS, QUADRUPOLE, RESONANCE, SPECTROSCOPY},
	isbn = {0951-4198},
	url = {<Go to ISI>://000076503200007},
	author = {Campbell, J. M. and Collings, B. A. and Douglas, D. J.}
}
@article {3995,
	title = {Fourier-transform microwave spectroscopy of InF, InCl, and InBr, prepared using laser ablation},
	journal = {Journal of the Chemical Society-Faraday Transactions},
	volume = {93},
	number = {6},
	year = {1997},
	note = {ISI Document Delivery No.: WQ180Times Cited: 10Cited Reference Count: 43},
	month = {Mar},
	pages = {1053-1059},
	type = {Article},
	abstract = {High-resolution rotational spectra of InF, InCl, and InBr have been measured with a pulsed jet cavity Fourier-transform microwave spectrometer. Samples were prepared by vaporizing In with a pulsed Nd:YAG laser, and reacting the vapour with a precursor gas entrained in the Ne backing gas of the jet. Precise rotational and nuclear quadrupole coupling constants have been obtained for all these molecules, along with the first nuclear spin-rotation constants of InCl and InBr. The hyperfine coupling constants are discussed in terms of the electronic structures of the molecules.},
	keywords = {CONSTANTS, MONOFLUORIDE, PARAMETERS, PURE ROTATIONAL SPECTRUM, SPECTROMETER, STATES},
	isbn = {0956-5000},
	url = {<Go to ISI>://A1997WQ18000005},
	author = {Hensel, K. D. and Gerry, M. C. L.}
}
@article {4146,
	title = {Investigation of the pure rotational spectrum of magnesium monobromide by Fourier transform microwave spectroscopy},
	journal = {Journal of Chemical Physics},
	volume = {107},
	number = {23},
	year = {1997},
	note = {ISI Document Delivery No.: YK982Times Cited: 7Cited Reference Count: 39},
	month = {Dec},
	pages = {9835-9841},
	type = {Article},
	abstract = {The pure rotational spectrum of the free radical MgBr has been measured in its (2) Sigma(+) ground electronic state by Fourier transform microwave spectroscopy. Transitions have been observed for both (MgBr)-Mg-24-Br-79 and (MgBr)-Mg-24-Br-81 in the v = 0 and v = 1 vibrational states. Rotational and centrifugal distortion constants have been determined for each isotopomer in each vibrational state. Equilibrium rotational constants have been calculated and an accurate equilibrium bond length has been determined. Spin-rotation constants, for both the unpaired electron and the bromine nuclei, have been calculated along with magnetic and nuclear quadrupole hyperfine constants for the bromine nuclei. From these constants, the electronic structure of MgBr has been investigated and comparisons have been made to similar compounds. The unpaired electron spin density on the bromine nucleus has been found to be very small, suggesting that this is a very ionic compound. However, the Mg-Br bond has been found to have more covalent character than the bond in other alkaline earth monobromides. (C) 1997 American Institute of Physics. [S0021-9606(97)02046-1].},
	keywords = {BAF, CABR, HYPERFINE-STRUCTURE, MGF, MILLIMETER-WAVE SPECTRUM, MOLECULAR-BEAM, PARAMETERS, radicals, RF DOUBLE-RESONANCE, SPECTROMETER},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1997YK98200014},
	author = {Walker, K. A. and Gerry, M. C. L.}
}
@article {3914,
	title = {Microwave spectrum and geometry of cyanogen N-oxide, NCCNO},
	journal = {Journal of Molecular Spectroscopy},
	volume = {181},
	number = {2},
	year = {1997},
	note = {ISI Document Delivery No.: WH318Times Cited: 22Cited Reference Count: 32},
	month = {Feb},
	pages = {316-322},
	type = {Article},
	abstract = {The microwave spectrum of cyanogen N-oxide, NCCNO, has been investigated in the frequency region between 4 and 23 GHz, using a pulsed jet Fourier transform microwave spectrometer. The spectrum is that of a linear molecule. Transitions of five isotopomers have been analyzed, and r(0), r(s), and r(I,e), geometries have been determined. The geometry and the N-14 nuclear quadrupole coupling constants have been used to compare NCCNO to similar molecules. Though the present data indicate strongly that the molecule is truly linear, they are insufficient to rule out quasi-linear behavior completely. (C) 1997 Academic Press.},
	keywords = {CONSTANTS, GROUND-STATE, MILLIMETER-WAVE, MOLECULE, NCNCO, PARAMETERS, ROTATIONAL SPECTRA, SPECTROSCOPY},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1997WH31800008},
	author = {Brupbacher, T. and Bohn, R. K. and Jager, W. and Gerry, M. C. L. and Pasinszki, T. and Westwood, N. P. C.}
}
@article {3909,
	title = {Quantitative description of migration behavior of porphyrins based on the dynamic complexation model in a nonaqueous capillary electrophoresis system},
	journal = {Electrophoresis},
	volume = {18},
	number = {1},
	year = {1997},
	note = {ISI Document Delivery No.: WH231Times Cited: 47Cited Reference Count: 48},
	month = {Jan},
	pages = {82-91},
	type = {Article},
	abstract = {The effect of an additive (Brij 35) on the mobilities of a group of porphyrin acids is quantitatively characterized based on a 1:I dynamic complexation model. Varying additive concentration shifts the equilibrium and changes the viscosity of the background electrolyte. The equilibrium constant, the electrophoretic mobility of the free analyte, and the electrophoretic mobility of the complex are identified as the parameters necessary to describe the analytes{\textquoteright} migration behavior. Several statistical methods for obtaining these parameters are discussed. The equilibrium constants and complex mobilities are calculated using three different linear regression methods. The weighted y-recip-rocal method was preferred because it gives smaller error, and the data points are evenly distributed along the concentration axis. These values are confirmed using a nonlinear regression to ensure that the proper weighting was used in the linear regression plots. The parameters are then used to predict the apparent mobilities of the analytes over the entire additive concentration range, allowing the optimum separation conditions to be identified. For disclike molecules, such as porphyrins, the mobility is determined by the orientation of the molecule in an electric field, in addition to their size and charge. The strength of binding between the porphyrins and Brij 35 depends on the number of binding sites and the solvation shell.},
	keywords = {additives, AFFINITY, ANIONS, BETA-CYCLODEXTRIN, BINDING, CHIRAL SEPARATION, DYNAMIC COMPLEXATION, ENANTIOMERS, nonaqueous capillary electrophoresis, PARAMETERS, PORPHYRIN, SELECTIVITY, SELECTORS, separation theory, TIOCONAZOLE, ZONE ELECTROPHORESIS},
	isbn = {0173-0835},
	url = {<Go to ISI>://A1997WH23100016},
	author = {Bowser, M. T. and Sternberg, E. D. and Chen, D. D. Y.}
}
@article {3908,
	title = {Redefining the separation factor: A potential pathway to a unified separation science},
	journal = {Electrophoresis},
	volume = {18},
	number = {15},
	year = {1997},
	note = {ISI Document Delivery No.: YW557Times Cited: 20Cited Reference Count: 38},
	month = {Dec},
	pages = {2928-2934},
	type = {Article},
	abstract = {Understanding the separation process in capillary electrophoresis (CE leads to the unification of the theories for separation science; While the separation of analytes is governed by equilibria in chromatography, and by (centrifugal) field in ultracentrifugation, the separation in CE is governed by both equilibria and (electric) field. Therefore, a comprehensive separation theory that describes the separation process of analytes in CE should be able to describe the separation processes in both chromatography and ultracentrifugation. In this paper, we propose that individual capacity factors for each analyte species be used to describe the migration behavior of an analyte. The effect of field on each analyte species, as well as the effect of equilibria are considered in deriving a generalized equation that is applicable for all separation techniques. The separation factor defined at present does not directly relate to the migration rates of the analytes, and therefore can not be used in a generalized theory. We propose that the ratio of the migration rates of a pair of analytes (gamma) should be used as the separation factor, instead of the ratio of the two capacity factors. When gamma is used to describe the separation of two closely migrating analytes, all separation techniques have the same resolution equation.},
	keywords = {BETA-CYCLODEXTRIN, capacity factor, capillary electrophoresis, CHROMATOGRAPHY, ELECTROKINETIC CHROMATOGRAPHY, ELECTROPHORETIC CHIRAL SEPARATIONS, ENANTIOMERS, LIQUID-CHROMATOGRAPHY, PARAMETERS, RESOLUTION, SELECTIVITY, separation factor, TIOCONAZOLE, ULTRACENTRIFUGATION, ZONE ELECTROPHORESIS},
	isbn = {0173-0835},
	url = {<Go to ISI>://000071948300033},
	author = {Bowser, M. T. and Bebault, G. M. and Peng, X. J. and Chen, D. D. Y.}
}
@article {3937,
	title = {Rotational spectra of selected isotopic species of vinyl cyanide: Molecular structure and quadrupole hyperfine structure},
	journal = {Journal of Molecular Spectroscopy},
	volume = {181},
	number = {2},
	year = {1997},
	note = {ISI Document Delivery No.: WH318Times Cited: 11Cited Reference Count: 27},
	month = {Feb},
	pages = {330-344},
	type = {Article},
	abstract = {{The pure rotational spectra of 13 isotopically substituted forms of vinyl cyanide},
	keywords = {ACRYLONITRILE, CENTRIFUGAL-DISTORTION CONSTANTS, MOMENTS, PARAMETERS, SPECTROMETER, SPECTROSCOPY},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1997WH31800010},
	author = {Colmont, J. M. and Wlodarczak, G. and Priem, D. and Muller, H. S. P. and Tien, E. H. and Richards, R. J. and Gerry, M. C. L.}
}
@article {3650,
	title = {Addition kinetics and spin exchange in the gas phase reaction of the ethyl radical with oxygen},
	journal = {Journal of Physical Chemistry},
	volume = {100},
	number = {16},
	year = {1996},
	note = {ISI Document Delivery No.: UF879Times Cited: 21Cited Reference Count: 58},
	month = {Apr},
	pages = {6561-6571},
	type = {Article},
	abstract = {The kinetics of the addition reaction of O-2 to the ethyl radical has been investigated as a function of temperature (259-425 K) and pressure (1.5-60 bar) using the muon spin relaxation technique in longitudinal magnetic fields. Within this temperature range at 1.5 bar, the chemical reaction is represented by an Arrhenius rate law with an activation energy of -4.4(4) kJ mol(-1) and an apparent frequency factor of 1.3(2) x 10(-12) cm(3) molecule(-1) s(-1). The high-pressure limit of the rate constant at 294 K amounts to k(ch)(infinity) = 8.7(8) x 10(-12) cm(3) molecule(-1) s(-1). Within error, this limit has been reached at 1.5 bar. The rate coefficient for spin exchange, k(ex) = 2.8(2) x 10(-10) cm(3) molecule(-1) s(-1), is collision controlled. The results for k(ch) agree well with experimental literature values, but the temperature dependence is more pronounced than that predicted on the basis of a RRKM extrapolation from low-pressure data. The theoretical basis for the analysis of experimental data is given, and the results are discussed.},
	keywords = {DEPENDENCE, DYNAMICS, LIQUIDS, muonium, O-2, PARAMETERS, RANGE, RATE CONSTANTS, relaxation, SPECTRA},
	isbn = {0022-3654},
	url = {<Go to ISI>://A1996UF87900032},
	author = {Dilger, H. and Schwager, M. and Tregennapiggott, P. L. W. and Roduner, E. and Reid, I. D. and Arseneau, D. J. and Pan, J. J. and Senba, M. and Shelley, M. and Fleming, Donald G.}
}
@article {3236,
	title = {ISOTOPE AND HYPERFINE-STRUCTURE IN THE ORANGE SYSTEM OF FEO - EVIDENCE FOR 2 5-DELTA(I) EXCITED-STATES},
	journal = {Journal of Molecular Spectroscopy},
	volume = {170},
	number = {2},
	year = {1995},
	note = {ISI Document Delivery No.: QT231Times Cited: 29Cited Reference Count: 27},
	month = {Apr},
	pages = {449-465},
	type = {Article},
	abstract = {The orange system of FeO has been reinvestigated using low-temperature molecular beam laser-induced fluorescence spectra, obtained by supersonic jet cooling. Two new weak bands have been found, and analyses of some of the previously known bands extended. Measurements of the Fe-54-Fe-56 isotope shifts have been made for most of the bands, and the hyperfine structure of the low-J lines has been recorded for two of the strongest bands of (FeO)-Fe-57. The isotope shifts are consistent with the presence of two (5) Delta(i)-(5) Delta(i) transitions lying within 1000 cm(-1); the origins of the Omega = 4 spin components lie at 5583 and 6110 Angstrom, respectively. The hyperfine patterns and the spin-orbit structure indicate that the upper state electron configurations are (3d delta)(3) (3d pi)(2) (3d sigma)(1), (D5 Delta(i), 5583 Angstrom) and O(2p pi)(3) (4s sigma)(1) (3d delta)(3)(3d pi)(3), (D{\textquoteright}(5) Delta(i), 6110 Angstrom). The bond length in the D{\textquoteright} state (r(0) = 1.654 Angstrom) has been obtained from a deperturbation of the 6110 Angstrom band; it is only 0.035 Angstrom longer than in the ground state, which indicates that electron promotion between the two pi orbitals, nominally O(2p pi) and Fe(3d pi), has only a small effect on the strength of the bonding. The new isotope data still do not clarify the vibrational assignments of the higher levels, which are disorganized by extensive electronic perturbations. (C) 1995 Academic Press, Inc.},
	keywords = {COO, ELECTRONIC STATES, FOURIER-TRANSFORM SPECTROSCOPY, GROUND-STATE, MOLECULES, PARAMETERS, TRANSITION},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1995QT23100013},
	author = {Barnes, M. and Fraser, M. M. and Hajigeorgiou, P. G. and Merer, A. J.}
}
@article {3221,
	title = {{ROTATIONAL AND HYPERFINE-STRUCTURE IN THE B(4)PI-X(4)SIGMA(-) (0,0) BAND OF VO AT 7900 ANGSTROM - PERTURBATIONS BY THE A(2)SIGMA(+)},
	journal = {Journal of Molecular Spectroscopy},
	volume = {170},
	number = {1},
	year = {1995},
	note = {ISI Document Delivery No.: QL001Times Cited: 28Cited Reference Count: 37},
	month = {Mar},
	pages = {94-130},
	type = {Article},
	abstract = {{The (0,0) band of the (BII)-I-4-X(4) Sigma(-) system of VO near 7900 Angstrom has been analyzed from Doppler-limited Fourier transform emission spectra, together with wavelength-resolved laser-induced fluorescence and sub-Doppler intermodulated fluorescence spectra. The (BII)-I-4},
	keywords = {laser spectroscopy, LINEAR MOLECULES, multiplicity, PARAMETERS, QUARTET, RESONANCE, SPECTRUM, STATES},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1995QL00100008},
	author = {Adam, A. G. and Barnes, M. and Berno, B. and Bower, R. D. and Merer, A. J.}
}
@article {3340,
	title = {STRUCTURE, HARMONIC FORCE-FIELD AND HYPERFINE COUPLING-CONSTANTS OF NITROSYL CHLORIDE},
	journal = {Journal of the Chemical Society-Faraday Transactions},
	volume = {91},
	number = {19},
	year = {1995},
	note = {ISI Document Delivery No.: TA547Times Cited: 8Cited Reference Count: 43},
	month = {Oct},
	pages = {3347-3355},
	type = {Article},
	abstract = {The pure rotational spectra of five isotopic species of nitrosyl chloride were measured using a cavity pulsed microwave Fourier-transform spectrometer. Some a-type transitions of all five isotopomers, and some weak b-type transitions of four of these isotopomers were measured in the 4-26 GHz frequency range. Precise values for the rotational constants and the quartic centrifugal distortion constants were obtained. The rotational constants were used in structure determinations and the centrifugal distortion constants were used in a refinement of the harmonic general valence force field. A harmonic central valence force field was also calculated. Hyperfine structure in these transitions arising from quadrupole and spin-rotation coupling interactions was also observed. Diagonal and off-diagonal quadrupole coupling constants and diagonal spin-rotation coupling constants of both the chlorine and nitrogen nuclei were determined. The principal quadrupole coupling constants were evaluated and used to calculate the approximate ionic character of the N-Cl bond. The spin-rotational coupling constants were used to calculate the diamagnetic shielding factor for the nitrogen nucleus; the magnitude of this value indicates a fairly ionic N-Cl bond.},
	keywords = {CL-35, EQUILIBRIUM STRUCTURE, FLUORIDE, INFRARED-SPECTRA, MILLIMETER-WAVE, MOLECULAR-STRUCTURE, N-14, PARAMETERS, SPECTROSCOPY},
	isbn = {0956-5000},
	url = {<Go to ISI>://A1995TA54700004},
	author = {Gatehouse, B. and Muller, H. S. P. and Heineking, N. and Gerry, M. C. L.}
}
@article {2946,
	title = {HYPERFINE-STRUCTURE IN HIGH-SPIN MULTIPLICITY ELECTRONIC STATES - ANALYSIS OF THE B(4)PI-X(4)SIGMA(-) TRANSITION OF GASEOUS NBO},
	journal = {Journal of Chemical Physics},
	volume = {100},
	number = {9},
	year = {1994},
	note = {ISI Document Delivery No.: NH846Times Cited: 38Cited Reference Count: 57},
	month = {May},
	pages = {6240-6262},
	type = {Article},
	abstract = {The (0,0) band of the B (II)-I-4-X (4) Sigma(-) transition of NbO, near 6600 Angstrom, has been analyzed from spectra taken at sub-Doppler resolution. The transition is notable for the great width of its Nb nuclear hyperfine structure, which is caused principally by the unpaired 5s sigma electron in the ground state interacting with the large magnetic moment of the(41)(93) Nb nucleus (1=9/2). A fit to the ground-state combination differences, including four very precise microwave lines measured by Suenram et al. [J. Mol. Spectrosc. 148, 114 (1991)], has given a comprehensive set of rotational, spin, and hyperfine parameters. Prominent among these are the third-order spin-orbit distortions of the spin-rotation interaction and the Fermi contact interaction, which are large and well. determined, reflecting different degrees of spin-orbit contamination of the the (4) Sigma(1/2) and (4) Sigma(3/2) components of the ground state. The delta(2) pi B (II)-I-4 state was hard to fit, for a number of reasons. First, its spin-orbit structure is asymmetric, because of strong perturbations by a (II)-I-2 state which has been identified in this work, from among the various weak bands in the NbO spectrum near 7000 Angstrom; the result is that many high order centrifugal distortion terms are needed in an effective Hamiltonian model for the rotation. Second, the hyperfine structure is perturbed, not only by this (II)-I-2 state, but by distant Sigma and Delta states at higher energy. The delta(2) sigma* C (4) Sigma(-) State at 21 350 cm(-1) appears to be one of these. The distant states generate large apparent nuclear spin-rotation interactions, both within and between the Lambda components of the II state, as a result of cross terms between matrix elements of the operators -2BJ.L and aI.L. Similar cross terms arising from the operators AL.S and aI.L produce corrections to the Fermi contact matrix elements and are responsible for the unexpected negative sign of the magnetic hyperfine parameter d. The {\textquoteright}{\textquoteright}off-diagonal{\textquoteright}{\textquoteright} quadrupole parameter e(2)Qq(2) is very large, and causes some of the higher J line shapes of the B-X system to be noticeably asymmetric at Doppler limited resolution; its value is consistent with the electron configuration of the B (II)-I-4 state being delta(2) pi.},
	keywords = {EMISSION-SPECTRUM, FOURIER-TRANSFORM SPECTROSCOPY, LASER, LINEAR MOLECULES, ORBIT DISTORTION, PARAMETERS, QUARTET, ROTATIONAL STRUCTURE, SPECTROSCOPY, SYSTEM, VO},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1994NH84600016},
	author = {Adam, A. G. and Azuma, Y. and Barry, J. A. and Merer, A. J. and Sassenberg, U. and Schroder, J. O. and Cheval, G. and Femenias, J. L.}
}
@article {3127,
	title = {MICROWAVE SPECTROSCOPIC INVESTIGATION OF THIONYL CHLORIDE, SOCL2 - HYPERFINE CONSTANTS AND HARMONIC FORCE-FIELD},
	journal = {Journal of the Chemical Society-Faraday Transactions},
	volume = {90},
	number = {23},
	year = {1994},
	note = {ISI Document Delivery No.: PV286Times Cited: 7Cited Reference Count: 54},
	month = {Dec},
	pages = {3473-3481},
	type = {Article},
	abstract = {The rotational spectrum of the most abundant isotopomer of thionyl chloride, S-32 O-16 Cl-35(2), has been recorded in the frequency range 7.8-24.7 GHz using a pulsed molecular-beam microwave spectrometer. 262 lines of 27 rotational transitions (b- and c-type) have been used to determine rotational and quartic centrifugal distortion constants and the complete Cl-35 nuclear quadrupole coupling tenser, as well as spin-rotation coupling constants. Whereas the diagonal quadrupole coupling constants in the inertial axis system agree with those from previous microwave studies, disagreement is observed for the principal values chi(zz) (-63.8 MHz) and eta (-0.0143). However, the value of chi(zz) is in good agreement with those derived from solid-state NQR measurements. The centrifugal distortion constants together with vibrational wavenumbers and amplitudes have been used to refine the harmonic force field. The principal quadrupole coupling constants and the force constants are compared with those of related molecules, and the latter have been used to propose a reassignment of two vibrational bands of the related molecule, SO2Cl2.},
	keywords = {CRYSTAL-STRUCTURES, DIODE-LASER SPECTROSCOPY, PARAMETERS, ROTATIONAL SPECTRA, SCL2, SULFUR DICHLORIDE},
	isbn = {0956-5000},
	url = {<Go to ISI>://A1994PV28600001},
	author = {Muller, H. S. P. and Gerry, M. C. L.}
}
@article {2987,
	title = {ROTATIONAL STRUCTURE AND PERTURBATIONS IN THE BETA-4-PI-CHI-4-SIGMA- (1, 0) BAND OF VO},
	journal = {Journal of Molecular Spectroscopy},
	volume = {163},
	number = {2},
	year = {1994},
	note = {ISI Document Delivery No.: MW279Times Cited: 21Cited Reference Count: 25},
	month = {Feb},
	pages = {443-458},
	type = {Article},
	keywords = {CRO, FOURIER-TRANSFORM SPECTROSCOPY, laser spectroscopy, MOLECULES, PARAMETERS, STATES, SYSTEM, TRANSITION},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1994MW27900012},
	author = {Cheung, A. S. C. and Hajigeorgiou, P. G. and Huang, G. and Huang, S. Z. and Merer, A. J.}
}
@article {2761,
	title = {HYPERFINE AND SPIN-ORBIT STRUCTURE OF THE (4)DELTA(I) GROUND-STATE OF COO},
	journal = {Journal of Chemical Physics},
	volume = {99},
	number = {9},
	year = {1993},
	note = {ISI Document Delivery No.: MD981Times Cited: 22Cited Reference Count: 24},
	month = {Nov},
	pages = {6336-6344},
	type = {Article},
	abstract = {{A detailed examination of the structure of the 4DELTA(i) ground state of gaseous CoO has been carried out from analysis of the electronic spectrum near 6300 angstrom, using intracavity dye laser and wavelength-resolved fluorescence methods. The intracavity experiments have given the details of the hyperfine structure of the two lowest spin-orbit components at sub-Doppler resolution, permitting the hyperfine parameters},
	keywords = {BAND, FEO, laser spectroscopy, METAL-OXIDES, NIO, PARAMETERS, SYSTEM, VO},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993MD98100012},
	author = {Clouthier, D. J. and Huang, G. and Merer, A. J. and Friedmanhill, E. J.}
}
@article {2882,
	title = {THE MICROWAVE ROTATIONAL SPECTRUM OF THE AR-CO DIMER},
	journal = {Journal of Chemical Physics},
	volume = {98},
	number = {12},
	year = {1993},
	note = {ISI Document Delivery No.: LG101Times Cited: 59Cited Reference Count: 28},
	month = {Jun},
	pages = {9399-9404},
	type = {Article},
	abstract = {Pure rotational spectra of four different isotopomers of the dimer Ar-CO have been investigated between 8 and 18 GHz using a pulsed beam cavity Fourier transform spectrometer. The spectra confirm that the complex is a prolate near-symmetric rotor with an essentially T-shaped structure, and that it undergoes large amplitude zero-point motion. It is shown that on the average the argon is closer to the oxygen than to the carbon. The transitions measured obey a-type selection rules with DELTAJ = + 1, DELTAK(a) = 0, and DELTAK(c) = + 1. For Ar-40-(CO)-C-13-O-16, transitions have been observed for K(a) = 0 and 1 with lower state J values of 1, 2, and 3. For Ar-40-(CO)-C-13-O-16, and Ar-40-(CO)-C-13-O-18, a similar series was measured, but only for Ka = 0. For Ar-40-(CO)-C-13-O-17, the O-17 quadrupole hyperfine pattern was resolved in the rotational transition J(KaKc) = 2(02)-1(01). Determinations have been made for rotational and centrifugal distortion constants, as well as for the 170 quadrupole coupling constant chi(aa). Effective values have been obtained for the length of the line from the center of mass of the CO subunit to the argon nucleus, and for the angle between this line and the CO bond.},
	keywords = {CARBON-MONOXIDE, CONSTANTS, DIPOLE-MOMENT, INFRARED-SPECTRUM, MOLECULAR-BEAM, PARAMETERS, SPECTROSCOPY},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993LG10100019},
	author = {Ogata, T. and Jager, W. and Ozier, I. and Gerry, M. C. L.}
}
@article {2712,
	title = {ROTATIONAL, FINE, AND HYPERFINE ANALYSES OF THE (0,0) BAND OF THE D(3)PI-X(3)DELTA SYSTEM OF VANADIUM MONONITRIDE},
	journal = {Journal of Chemical Physics},
	volume = {99},
	number = {5},
	year = {1993},
	note = {ISI Document Delivery No.: LU722Times Cited: 42Cited Reference Count: 45},
	month = {Sep},
	pages = {3288-3303},
	type = {Article},
	abstract = {The VN molecule has been produced in a molecular beam apparatus using a laser vaporization source and its D3PI-X3DELTA (0,0) band has been studied by laser-induced fluorescence at low (approximately 0.1 cm-1) and sub-Doppler resolution (approximately 0.004 cm-1). Lifetimes of single rotational levels of the D3PI0 component have been measured and interpreted. Rotational, fine, and hyperfine structures in six of the nine subbands possible for a 3PI <{\textendash} 3DELTA transition have been recorded. Both states exhibit a rapid transition from case (a) {\textendash}> case (b) coupling cases, manifested by reversals in the Lande patterns of the hyperfine structure. The data have been reduced to a set of 35 molecular constants using a modified case (a(beta)) effective Hamiltonian in which two additional magnetic hyperfine parameters are required for each state. The distortions in the hyperfine structure are due almost entirely to second-order spin-orbit interaction between states arising from the same configuration. Analysis of the derived parameters indicates that the X3DELTA state is well represented by the single electron configuration ... 8sigma2 3pi4 9sigma1 1delta1, in which the 9sigma molecular orbital (MO) is a V 4s-4p hybrid (88\% V 4s) and the 1delta MO is-a pure V 3d orbital; the dominant configuration for the D3PI state is ... 8sigma2 3pi4 1delta1 4pi1, in which the 4pi MO is an antibonding orbital composed of at most 82\% V 3dpi. The isoconfigurational a 1DELTA and e 1PI states are calculated to lie 3390 and 2200 cm-1 above their respective high spin companions. The lambda doubling in the D3PI0 component has been interpreted in terms of spin-orbit interactions with the B3SIGMA- and d1SIGMA+ states, both states arising from the ... 8sigma2 3pi4 1delta2 configuration; the d1SIGMA+ state is known [Simard, Masoni, and Hackett, J. Mol. Spectrosc. 136, 44 (1989)] to lie 102 cm-1 above D3PI0, while the B3SIGMA- state probably lies about 8000 cm-1 below.},
	keywords = {ABINITIO, ELECTRONIC EMISSION SYSTEM, MOLECULES, NIOBIUM NITRIDE, PARAMETERS, RESONANCE, SPECTROSCOPY, SPECTRUM, STATES, TIN},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993LU72200017},
	author = {Balfour, W. J. and Merer, A. J. and Niki, H. and Simard, B. and Hackett, P. A.}
}
@article {2780,
	title = {A UNIFORM WENTZEL-KRAMERS-BRILLOUIN APPROACH TO ELECTRON-TRANSPORT IN MOLECULAR GASES},
	journal = {Journal of Chemical Physics},
	volume = {99},
	number = {10},
	year = {1993},
	note = {ISI Document Delivery No.: MH744Times Cited: 4Cited Reference Count: 46},
	month = {Nov},
	pages = {7638-7651},
	type = {Article},
	abstract = {The relaxation of a nonequilibrium distribution of electrons in molecular gases, and the transient and steady electron transport properties are studied with the Boltzmann equation, which accurately accounts for elastic and inelastic electron-moderator collisions. The elastic collision operator is a self-adjoint Fokker-Planck operator, whereas the-inelastic collision term is a difference operator. We consider a discretization of the inelastic collision operator which is motivated by the discrete energy losses that occur. For small energy losses, a continuous approximation is introduced such that the inelastic collision term is approximated by a Fokker-Planck operator similar to the elastic collision operator. The transient electron transport properties are studied for an initial electron distribution function in terms of the eigenvalue spectrum of both the elastic and inelastic collision operators. The Fokker-Planck eigenvalue problem is transformed into a Schrodinger equation and the nature of the spectrum is studied in terms of the Wentzel-Kramers-Brillouin and supersymmetric Wentzel-Kramers-Brillouin approximations. The methodology is applied to model systems and the transport of electrons in methane.},
	keywords = {BOLTZMANN-EQUATION ANALYSIS, COEFFICIENTS, DIFFUSION, FIELD DEPENDENCE, MODERATORS, NEUTRAL GASES, PARAMETERS, SWARM, THERMALIZATION, VELOCITY DISTRIBUTION FUNCTION, WKB},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993MH74400037},
	author = {Demeio, L. and Shizgal, B.}
}
@article {7375,
	title = {REANALYSIS AND EXTENSION OF THE MNH A7-PI-X7-SIGMA+ (0, 0) BAND - FINE-STRUCTURE AND HYPERFINE-INDUCED ROTATIONAL BRANCHES},
	journal = {Journal of Molecular Spectroscopy},
	volume = {156},
	number = {2},
	year = {1992},
	note = {ISI Document Delivery No.: JY986Times Cited: 19Cited Reference Count: 52},
	month = {Dec},
	pages = {296-318},
	type = {Article},
	keywords = {ABINITIO, ELECTRONIC-STRUCTURE, FOURIER-TRANSFORM SPECTROSCOPY, GROUND-STATE, LASER, MOLECULES, PARAMETERS, PHOTOELECTRON-SPECTROSCOPY, SIGMA-7, SYSTEMS, TRANSITION-METAL HYDRIDES},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1992JY98600004},
	author = {Varberg, T. D. and Gray, J. A. and Field, R. W. and Merer, A. J.}
}
