@article {1579,
	title = {N-N splitting of a functionalized mu-eta(1):eta(2) coordinated N-2 ligand leading to a mu-nitrido mu-imido core: mechanistic insight from DFT},
	journal = {Dalton Transactions},
	number = {9},
	year = {2006},
	note = {ISI Document Delivery No.: 021NKTimes Cited: 5Cited Reference Count: 35},
	pages = {1137-1140},
	type = {Article},
	abstract = {Silylation of a dinuclear tantalum complex containing a side- on end-on coordinated dinitrogen ligand initiates a sequence of reactions ultimately leading to a bis(mu-imido) structure. DFT is employed to determine the energetics of the entire reaction cascade. Particular emphasis is put on the unprecedented N-N cleavage reaction of the functionalized, mu-eta(1):eta(2) coordinated dinitrogen ligand. A mechanism for this reaction is derived theoretically and the corresponding transition state is determined.},
	keywords = {ammonia, ATOMS, BOND-CLEAVAGE, END-ON, MOLECULAR CALCULATIONS, POTENTIALS, REACTIVITY, SIDE-ON, SPECTROSCOPIC PROPERTIES, TANTALUM DINITROGEN COMPLEX},
	isbn = {1477-9226},
	url = {<Go to ISI>://000235989700003},
	author = {Studt, F. and MacKay, B. A. and Fryzuk,Michael D. and Tuczek, F.}
}
@article {1212,
	title = {Formation of phosphorus-nitrogen bonds by reduction of a titanium phosphine complex under molecular nitrogen},
	journal = {Journal of the American Chemical Society},
	volume = {127},
	number = {37},
	year = {2005},
	note = {ISI Document Delivery No.: 965CYTimes Cited: 27Cited Reference Count: 22},
	month = {Sep},
	pages = {12796-12797},
	type = {Article},
	keywords = {ATOMS, CHEMISTRY, CLEAVAGE, COORDINATION, DINITROGEN ACTIVATION, LIGAND, NIOBIUM, ZIRCONIUM},
	isbn = {0002-7863},
	url = {<Go to ISI>://000231928800024},
	author = {Morello, L. and Yu, P. H. and Carmichael, C. D. and Patrick, B. O. and Fryzuk,Michael D.}
}
@article {538,
	title = {Microwave spectra, geometries, and hyperfine constants of OCAgX (X = F, Cl, Br)},
	journal = {Inorganic Chemistry},
	volume = {41},
	number = {5},
	year = {2002},
	note = {ISI Document Delivery No.: 528TMTimes Cited: 17Cited Reference Count: 49},
	month = {Mar},
	pages = {1236-1244},
	type = {Article},
	abstract = {A pulsed jet cavity Fourier transform microwave spectrometer has been used to measure the rotational spectra of OCAgX (X = F, Cl, Br) in the frequency range 5-22 GHz, Metal atoms were generated via laser ablation and were allowed to react with CO and a halide precursor, prior to stabilization of the products within a supersonic jet of argon. These are the first experimental observations of OCAgF and OCAgBr, and the first high resolution spectroscopic study of OCAgCl. All three molecules are linear, Accurately determined rotational constants have been used to evaluate the various internuclear distances, which are found to be consistent with trends established for OCAuX and OCCuX species. The C-O distances are short, and the M-C distances are significantly longer than those in other molecules containing a metal-carbonyl bond, Precise values of centrifugal distortion constants and halogen nuclear quadrupole coupling constants have also been determined. The coupling constants are compared with the results of previous studies of OCCuX and OCAuX and are used to infer trends in the electron distributions of the molecules. Ab initio calculations have been performed and employed to predict the geometries, vibrational frequencies, and Mulliken valence orbital populations of the various species.},
	keywords = {2ND, ATOMS, COMPLEXES, CORRELATED MOLECULAR CALCULATIONS, CU(CO)CL, GAUSSIAN-BASIS SETS, LASER-ABLATION},
	isbn = {0020-1669},
	url = {<Go to ISI>://000174259300031},
	author = {Walker, N. R. and Gerry, M. C. L.}
}
@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 {5217,
	title = {Microwave spectra, geometries, and hyperfine constants of OCCuX (X = F, Cl, Br)},
	journal = {Inorganic Chemistry},
	volume = {40},
	number = {24},
	year = {2001},
	note = {ISI Document Delivery No.: 492RMTimes Cited: 14Cited Reference Count: 45},
	month = {Nov},
	pages = {6158-6166},
	type = {Article},
	abstract = {A pulsed jet cavity Fourier transform microwave spectrometer has been used to measure the rotational spectra of OCCuX (X = F, Cl, Br) in the frequency range 5-21 GHz. Metal atoms were generated via laser ablation and were allowed to react with CO and a halide precursor, prior to stabilization of the products within a supersonic jet. These are the first experimental observations of OCCuF and OCCuBr and the first high-resolution spectroscopic study of gas-phase OCCuCl. All three molecules were found to be linear. Rotational constants, centrifugal distortion constants, nuclear quadrupole coupling constants, and nuclear spin-rotation coupling constants have been precisely determined. The rotational constants have been used to evaluate the various bond lengths, and the results are in good agreement with the trend established for OCAuX species. The C-O distance is found to be comparatively short and close to that of free CO. The M-C distance is longer than that predicted by ab initio calculations, and the Cu-X distances are very similar to those observed in the corresponding metal halides. Vibrational wavenumbers have been estimated from the distortion constants and are compared with the results of various ab initio studies. Changes in the Cu, Cl, and Br nuclear quadrupole coupling constants indicate that substantial charge rearrangement takes place on coordination with CO, consistent with the formation of strong Cu-C bonds. Mulliken orbital population analyses have been performed and provide evidence of pi -back-donation from Cu in all of the species studied. The evaluated nuclear spin-rotation coupling constants have been used to estimate the Cu-63 nuclear shielding constants, sigma, and their spans (Omega) in (OCCuF)-Cu-63, (OCCuCl)-Cu-63-Cl-35, and (OCCuBr)-Cu-63-Br-79.},
	keywords = {2ND, ATOMS, COMPLEXES, CORRELATED MOLECULAR CALCULATIONS, CU(CO)CL, GAUSSIAN-BASIS SETS, ROTATIONAL, SPECTRUM},
	isbn = {0020-1669},
	url = {<Go to ISI>://000172181400012},
	author = {Walker, N. R. and Gerry, M. C. L.}
}
@article {5173,
	title = {Microwave spectrum, structure, and hyperfine constants of Kr-AgCl: Formation of a weak Kr-Ag covalent bond},
	journal = {Journal of Molecular Spectroscopy},
	volume = {206},
	number = {1},
	year = {2001},
	note = {ISI Document Delivery No.: 428BNTimes Cited: 29Cited Reference Count: 38},
	month = {Mar},
	pages = {33-40},
	type = {Article},
	abstract = {The pure rotational spectrum of the complex Kr-AgCl has been measured between 8-15 GHz using a cavity pulsed-jet Fourier transform microwave spectrometer. The complex was found to be linear and relatively rigid, with a Kr-Ag bond length of similar to2.641 Angstrom. The Kr-Ag stretching frequency was estimated to be 117 cm(-1). Ab initio calculations performed at the MP2 level of theory gave the geometry, vibration frequencies, Kr-Ag bond dissociation energy, and orbital populations. The Kr-Ag bond dissociation energy was estimated to be -28 kJ mol(-1). The Kr-Ag force constant and dissociation energy are greater than those of Ar-Ag in Ar-AgCl. The chlorine nuclear quadrupole coupling constants show slight changes on complex formation. Ab initio orbital population analysis shows a small shift in sigma -electron density from Kr to Ag on complex formation. The combined experimental and ab initio results are consistent with the presence of a weak Kr-Ag covalent bond. (C) 2001 Academic Press},
	keywords = {ATOMS, COMPLEXES, CORRELATED MOLECULAR CALCULATIONS, DER-WAALS, FOURIER-TRANSFORM SPECTROSCOPY, GAUSSIAN-BASIS SETS, LASER-ABLATION, RAMAN, ROTATIONAL SPECTRUM, STABILITY, TRANSITION-METAL COMPLEXES},
	isbn = {0022-2852},
	url = {<Go to ISI>://000168441400004},
	author = {Reynard, L. M. and Evans, C. J. and Gerry, M. C. L.}
}
@article {5062,
	title = {Pure rotational spectrum and structure of platinum monocarbonyl, PtCO},
	journal = {Journal of Physical Chemistry A},
	volume = {105},
	number = {42},
	year = {2001},
	note = {ISI Document Delivery No.: 486EGTimes Cited: 20Cited Reference Count: 43},
	month = {Oct},
	pages = {9659-9663},
	type = {Article},
	abstract = {The pure rotational spectrum of platinum monocarbonyl, PtCO, has been measured between 6500 and 20000 MHz, using a cavity pulsed jet Fourier transform microwave spectrometer. The molecules were prepared by laser ablation of Pt in the presence of CO contained in the Ar backing gas of the jet. Spectra of nine isotopic species have been measured and have been used to determine the molecular geometry. The centrifugal distortion constants agree well with those calculated from a literature force field. The Pt-195 nuclear spin-rotation constant has been used to estimate the Pt-195 shielding and its span.},
	keywords = {ATOMS, CO, CONSTANTS, DENSITY-FUNCTIONAL CALCULATIONS, INFRARED-SPECTRA, M(CO)(X), METAL-CARBONYL MOLECULES, MICROWAVE-SPECTRA, PD, SOLID NEON},
	isbn = {1089-5639},
	url = {<Go to ISI>://000171805000006},
	author = {Evans, C. J. and Gerry, M. C. L.}
}
@article {4768,
	title = {Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set - VII. Effects of poorer geometry and poorer basis sets},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {106},
	number = {1},
	year = {2000},
	note = {ISI Document Delivery No.: 274BPTimes Cited: 7Cited Reference Count: 40},
	month = {Jan},
	pages = {1-6},
	type = {Article},
	abstract = {Our efficient method of calculating accurate core-electron binding energies has been applied to many cases. In order to extend the application to larger systems, such as oligomers and clusters; model polymers; and adsorbates on metals, respectively, the use slightly smaller basis sets and geometry optimized by a semiempirical molecular orbital method such as Austin Model I, without sacrificing accuracy should be aimed for. In this paper, we report the results of our study on the effects of using such poorer geometry and poorer basis sets. (C) 2000 Elsevier Science B.V. All rights reserved.},
	keywords = {AFFINITIES, APPROXIMATION, ATOMS, core-electron binding energies, DFT, ESCA, ethyl perfluoroacetate, GAS-PHASE, ISOMERS, MOLECULES, SPECTRA, XPS},
	isbn = {0368-2048},
	url = {<Go to ISI>://000084744100001},
	author = {Chong, D. P. and Bureau, C.}
}
@article {4769,
	title = {Density functional calculation of core-electron binding energies of isomers of C3H6O2 and C3H5NO},
	journal = {International Journal of Quantum Chemistry},
	volume = {76},
	number = {1},
	year = {2000},
	note = {ISI Document Delivery No.: 262BNTimes Cited: 4Cited Reference Count: 25},
	month = {Jan},
	pages = {44-50},
	type = {Article},
	abstract = {The core-electron binding energies of six isomers of C3H6O2 and four isomers of C3H5NO were calculated by a DFT/uGTS/scaled-pVTZ approach. An average absolute deviation from experiment of 0.15 eV was found for 14 C, N, and O Is energies. The results confirm the distinctive nature of the X-ray photoelectron spectra (XPS) of isomers and support the use of electron spectroscopy complemented by accurate theoretical predictions as a tool for chemical analysis. (C) 2000 John Wiley \& Sons, Inc.},
	keywords = {APPROXIMATION, ATOMS, core-electron binding energies, DFT, ISOMERS, MOLECULES, ZETA BASIS-SET},
	isbn = {0020-7608},
	url = {<Go to ISI>://000084046000004},
	author = {Chong, D. P. and Cavigliasso, G.}
}
@article {4792,
	title = {Noble gas-metal chemical bonding? The microwave spectra, structures, and hyperfine constants of Ar-CuX (X = F, Cl, Br)},
	journal = {Journal of Chemical Physics},
	volume = {112},
	number = {21},
	year = {2000},
	note = {ISI Document Delivery No.: 315YCTimes Cited: 72Cited Reference Count: 40},
	month = {Jun},
	pages = {9363-9374},
	type = {Article},
	abstract = {The rotational spectra of the complexes Ar-CuF, Ar-CuCl, and Ar-CuBr have been observed in the frequency range 5-22 GHz using a pulsed-jet cavity Fourier transform microwave spectrometer. All the complexes are linear and rather rigid in the ground vibrational state, with the Ar-Cu stretching frequency estimated as similar to 200 cm(-1). Isotopic data have been used to calculate an r(0) structure for Ar-CuF, while for Ar-CuCl and Ar-CuBr partial substitution structures have also been obtained. To reduce zero-point vibrational effects a double substitution method (r(d)) has also been employed to calculate the structures of Ar-CuCl and Ar-CuBr. The Ar-Cu distance has been found to be rather short and to range from 2.22 Angstrom in Ar-CuF to 2.30 Angstrom in Ar-CuBr. Ab initio calculations at the MP2 level of theory model the geometries and stretching frequencies well and predict an Ar-Cu bond energy in Ar-CuF of similar to 47.3 kJ mol(-1). Large changes in the Cu nuclear quadrupole coupling constant on complex formation show that extensive charge rearrangement occurs upon formation of the complexes. This, in conjunction with the sizable dissociation energy, suggests that the Ar-Cu bonds in these complexes are weakly covalent. The rotational spectrum of CuF has also been reinvestigated to improve the hyperfine constants. (C) 2000 American Institute of Physics. [S0021-9606(00)00521-3].},
	keywords = {2ND, ARGON VANDERWAALS COMPLEX, ATOMS, COMPLEXES, CORRELATED MOLECULAR CALCULATIONS, DER-WAALS, FOURIER-TRANSFORM SPECTROSCOPY, GAUSSIAN-BASIS SETS, ROTATIONAL SPECTRUM, STATES},
	isbn = {0021-9606},
	url = {<Go to ISI>://000087139700021},
	author = {Evans, C. J. and Gerry, M. C. L.}
}
@article {4795,
	title = {Noble gas-metal chemical bonds. Microwave spectra, geometries, and nuclear quadrupole coupling constants of Ar-AuCl and Kr-AuCl},
	journal = {Journal of the American Chemical Society},
	volume = {122},
	number = {25},
	year = {2000},
	note = {ISI Document Delivery No.: 332CBTimes Cited: 70Cited Reference Count: 41},
	month = {Jun},
	pages = {6100-6105},
	type = {Article},
	abstract = {The pure rotational spectra of Ar-AuCl and Kr-AuCl have been measured using a pulsed-jet cavity Fourier transform microwave spectrometer. Both complexes have been found to be linear and are relatively rigid in their ground vibrational states. The noble gas-gold stretching frequencies have been estimated to be 198 and 161 cm(-1) for Ar-AuCl and Kr-AuCl, respectively. From the isotopic data obtained. ro structures have been calculated for both Ar-AuCl and Kr-AuCl, while a partial substitution (r(s)) structure has been obtained for Kr-AuCl. The Ar-Au distance has been found to be 2.47 Angstrom, while the Kr-Au distance is 2.52 Angstrom. Ab initio calculations have been performed at the MP2 level of theory on both complexes to obtain geometries, vibrational frequencies, and dissociation energies. The dissociation energies for Ar-AuCl and Kr-AuCl have been estimated to be 47 and 71 kJ mol(-1), respectively. The nuclear quadrupole coupling constant of Au has been found to change significantly on complex formation (to -259.8 MHz in Ar-AuCl, and -349.9 MHz in Kr-AuCl) from its value in the monomer unit (+9.6 MHz in AuCl), which is consistent with extensive charge rearrangement on formation of the complexes. This, in conjunction with the sizable dissociation energies, indicates that the Ar-Au and Kr-Au bonds are weakly covalent.},
	keywords = {ARGON, ATOMS, CORRELATED MOLECULAR CALCULATIONS, DER-WAALS COMPLEXES, FOURIER-TRANSFORM SPECTROSCOPY, GAUSSIAN-BASIS SETS, LASER-ABLATION, RAMAN, ROTATIONAL, SPECTRUM, STATES},
	isbn = {0002-7863},
	url = {<Go to ISI>://000088054900021},
	author = {Evans, C. J. and Lesarri, A. and Gerry, M. C. L.}
}
@article {4977,
	title = {Syntheses, molecular structures, and vibrational spectra of chloropentacarbonylrhodium(III) and -iridium(III) undecafluorodiantimonate(V), [Rh(CO)(5)Cl][Sb2F11](2) and [Ir(CO)(5)Cl][Sb2F11](2): An experimental and density functional study},
	journal = {Inorganic Chemistry},
	volume = {39},
	number = {9},
	year = {2000},
	note = {ISI Document Delivery No.: 311CJTimes Cited: 10Cited Reference Count: 91},
	month = {May},
	pages = {1933-1942},
	type = {Article},
	abstract = {{The reactions of either bis(mu-chloro)tetracarbonyldirhodium(I), [Rh(CO)(2()mu-Cl)](2), or chlorotricarbonyliridium(I), [Ir(CO)(3)Cl](n), in the conjugate Bronsted-Lewis superacid HF-SbF5 and in a CO atmosphere, produce [Rh-(CO)(5)Cl][Sb2F11](2) or [Ir(CO)(5)Cl][Sb2F11](2), respectively. In these oxidative carbonylation reactions, antimony(V) fluoride functions as an oxidizing agent. The reduced product is identified as 6SbF(3). 5SbF(5). [Rh(CO)(5)Cl][Sb2F11]2 is obtained in the form of single crystals. Crystal data: monoclinic, space group P2(1) (No. 4); a = 9.721(1)},
	keywords = {ATOMS, basis sets, BEHAVIOR, CARBONYL-COMPLEXES, CRYSTAL, ELEMENTS, ENERGY, FLUOROSULFATE, MAS-NMR-SPECTRA, ORBITAL METHODS, ROW},
	isbn = {0020-1669},
	url = {<Go to ISI>://000086867000015},
	author = {Willner, H. and Bach, C. and Wartchow, R. and Wang, C. Q. and Rettig, S. J. and Trotter, J. and Jonas, V. and Thiel, W. and Aubke, F.}
}
@article {4977,
	title = {Syntheses, molecular structures, and vibrational spectra of chloropentacarbonylrhodium(III) and -iridium(III) undecafluorodiantimonate(V), [Rh(CO)(5)Cl][Sb2F11](2) and [Ir(CO)(5)Cl][Sb2F11](2): An experimental and density functional study},
	journal = {Inorganic Chemistry},
	volume = {39},
	number = {9},
	year = {2000},
	note = {ISI Document Delivery No.: 311CJTimes Cited: 10Cited Reference Count: 91},
	month = {May},
	pages = {1933-1942},
	type = {Article},
	abstract = {{The reactions of either bis(mu-chloro)tetracarbonyldirhodium(I), [Rh(CO)(2()mu-Cl)](2), or chlorotricarbonyliridium(I), [Ir(CO)(3)Cl](n), in the conjugate Bronsted-Lewis superacid HF-SbF5 and in a CO atmosphere, produce [Rh-(CO)(5)Cl][Sb2F11](2) or [Ir(CO)(5)Cl][Sb2F11](2), respectively. In these oxidative carbonylation reactions, antimony(V) fluoride functions as an oxidizing agent. The reduced product is identified as 6SbF(3). 5SbF(5). [Rh(CO)(5)Cl][Sb2F11]2 is obtained in the form of single crystals. Crystal data: monoclinic, space group P2(1) (No. 4); a = 9.721(1)},
	keywords = {ATOMS, basis sets, BEHAVIOR, CARBONYL-COMPLEXES, CRYSTAL, ELEMENTS, ENERGY, FLUOROSULFATE, MAS-NMR-SPECTRA, ORBITAL METHODS, ROW},
	isbn = {0020-1669},
	url = {<Go to ISI>://000086867000015},
	author = {Willner, H. and Bach, C. and Wartchow, R. and Wang, C. Q. and Rettig, S. J. and Trotter, J. and Jonas, V. and Thiel, W. and Aubke, F.}
}
@article {4502,
	title = {Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. VI: Extension to boron-containing molecules},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {77},
	number = {1},
	year = {1999},
	note = {ISI Document Delivery No.: 185AQTimes Cited: 10Cited Reference Count: 25},
	month = {Jan},
	pages = {24-27},
	type = {Article},
	abstract = {Our procedure for calculating core-electron binding energies (CEBEs), based on the unrestricted generalized transition state model using B88/P86 functional, was extended to boron-containing molecules. Both unsealed (cc-pVTZ, cc-pVQZ, cc-pV5Z) and scaled (scaled-pVTZ and scaled-pVQZ) basis sets were used. The average absolute deviation from experiment for boron CEBEs with the scaled-pVTZ basis set was found to be 0.24 eV, compared to 0.23 eV for the much larger cc-pV5Z basis set.},
	keywords = {APPROXIMATION, ATOMS, BORON, core-electron binding energies, DFT, GAUSSIAN-BASIS SETS, ISOMERS},
	isbn = {0008-4042},
	url = {<Go to ISI>://000079646300004},
	author = {Cavigliasso, G. and Chong, D. P.}
}
@article {4678,
	title = {Density-functional calculations of molecular electron affinities},
	journal = {Journal of the Brazilian Chemical Society},
	volume = {10},
	number = {5},
	year = {1999},
	note = {ISI Document Delivery No.: 261MCTimes Cited: 8Cited Reference Count: 25},
	month = {Sep-Oct},
	pages = {354-358},
	type = {Article},
	abstract = {Electron affinities of twelve small molecules were calculated by density functional theory using two different functionals(B88-P86 and B3LYP) combined with three different basis sets 6-31++G**:; 6-311++G**; aug-cc-pVTZ. Outer valence Green{\textquoteright}s function method is also employed for calculation of electron affinities of the molecules. The two most efficient approaches were found to be the combination of (1)B88-P86 with 6-31++G**;: basis set and (2)B3LYP with 6-31++G**:;: The two approaches were employed to calculate electron affinities of some medium size molecules.},
	keywords = {APPROXIMATION, ATOMS, BASIS-SETS, density functional theory, ENERGY, EXCHANGE, GAS, molecular electron affinities, SF4, THERMOCHEMISTRY},
	isbn = {0103-5053},
	url = {<Go to ISI>://000084012100003},
	author = {Takahata, Y. and Chong, D. P.}
}
@article {4229,
	title = {Accurate density functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. IV. Application to isomers of C3H6O, C3H3NO, and C6H6},
	journal = {Journal of Chemical Physics},
	volume = {108},
	number = {21},
	year = {1998},
	note = {ISI Document Delivery No.: 108FRTimes Cited: 21Cited Reference Count: 62},
	month = {Jun},
	pages = {8950-8956},
	type = {Article},
	abstract = {The unrestricted generalized transition-state model using a gradient-corrected density functional was shown in previous papers to be a reliable procedure for calculating core-electron binding energies. Relativistic corrections were estimated. Recently, a more efficient basis was proposed and tested. The results indicated that the new scaled polarized valence triple-zeta basis performs as well as the much larger cc-pV5Z basis set. This procedure is followed in the present study of the known isomers of C3H6O, C3H3NO, and C6H6. The results demonstrate that x-ray photoelectron spectroscopy, complemented by accurate theoretical calculations, can indeed be used to help chemical analysis. (C) 1998 American Institute of Physics. [S0021-9606(98)00721-1]},
	keywords = {APPROXIMATION, ATOMS, ELECTRONEGATIVITY, ESCA, GAS, MICROWAVE-SPECTRUM, MOLECULES, PHOTOELECTRON-SPECTROSCOPY, PROTON AFFINITY, STATES},
	isbn = {0021-9606},
	url = {<Go to ISI>://000075255900021},
	author = {Chong, D. P. and Hu, C. H.}
}
@article {4230,
	title = {Density-functional calculation of the inner-shell spectra for two stable enol tautomers: acetylacetone and malonaldehyde},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {94},
	number = {1-2},
	year = {1998},
	note = {ISI Document Delivery No.: 100GBTimes Cited: 10Cited Reference Count: 25},
	month = {Jun},
	pages = {181-185},
	type = {Article},
	abstract = {In this paper we report results from our theoretical studies on two P-diketones which exist as stable enol tautomers: acetylacetone and malonaldehyde. We found that density functional theory (DFT) with Becke{\textquoteright}s exchange functional and Perdew{\textquoteright}s correlation functional can accurately predict the core-electron binding energies (CEBEs) of both molecules. The oxygen 1s {\textendash}> pi* inner-shell excitation spectra (ISES) of both tautomers have also been studied using our DFT procedure. The CEBEs for the corresponding carbons and oxygens of the C=O and C-OH groups of malonaldehyde are larger than those of acetylacetone, The first term values corresponding to a core-hole on the carbonyl oxygen were found to be larger than those with a core-hole on the enol oxygen. The observation indicates that the effect of a core-hole in the proximity of pi*: orbital has a stronger effect on increasing the electron affinity of the core-ionized cation. (C) 1998 Elsevier Science B.V. All rights reserved.},
	keywords = {APPROXIMATION, ATOMS, core electron binding energies, density, ELECTRON BINDING-ENERGIES, enols of acetylacetone and malonaldehyde, EXCHANGE, functional theory, HYDROGEN, INNER-SHELL EXCITATION, SPECTROSCOPY},
	isbn = {0368-2048},
	url = {<Go to ISI>://000074806800018},
	author = {Chong, D. P. and Hu, C. H.}
}
@article {4110,
	title = {Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set .2. Confirmation with a total of seventy-six cases},
	journal = {Chemical Physics},
	volume = {216},
	number = {1-2},
	year = {1997},
	note = {ISI Document Delivery No.: WM955Times Cited: 15Cited Reference Count: 17},
	month = {Mar},
	pages = {91-98},
	type = {Article},
	abstract = {Further calculations were performed to confirm that the scaling procedure in the calculation of core-electron binding energies proposed by Chong et al. [1] performs well for larger molecules. The procedure was tested on fifty-two new test cases including molecules involving elements from the third period such as SF4 and ClF3. In all cases the scaled pVTZ basis performs almost as well as the much larger cc-pVSZ. The average absolute deviation between the results from the scaled pVTZ and estimated complete basis set limit is 0.07 eV. (C) 1997 Elsevier Science B.V.},
	keywords = {APPROXIMATION, ATOMS},
	isbn = {0301-0104},
	url = {<Go to ISI>://A1997WM95500007},
	author = {Pulfer, M. and Hu, C. H. and Chong, D. P.}
}
@article {3632,
	title = {Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. Twelve test cases and application to three C2H4O2 isomers},
	journal = {Chemical Physics Letters},
	volume = {249},
	number = {5-6},
	year = {1996},
	note = {ISI Document Delivery No.: TW650Times Cited: 43Cited Reference Count: 19},
	month = {Feb},
	pages = {491-495},
	type = {Article},
	abstract = {A scaling procedure based on Clementi and Raimondi{\textquoteright}s rules for atomic screening was proposed for atomic orbital basis sets in the unrestricted generalized transition state (uGTS) model of density functional calculation of core-electron binding energies (CEBEs). The exchange-correlation potential is based on a combined functional of Becke{\textquoteright}s exchange (B88) and Perdew{\textquoteright}s correlation (P86). This proposal was tested on CEBEs of twelve small molecules, including F-2, N-2 and H2O, and applied to the computation of CEBEs of three isomers of C2H4O2: acetic acid (CH3COOH), methyl formate (HCOO-CH3), and glycolic aldehyde (CH2OHCHO). In all cases, the new scaled pVTZ basis performs almost as well as the much larger cc-pV5Z and the average absolute difference between the results from the scaled pVTZ and estimated complete basis set limits is O.04 eV.},
	keywords = {APPROXIMATION, ATOMS, BORON, NEON, OPTIMIZATION},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1996TW65000029},
	author = {Chong, D. P. and Hu, C. H. and Duffy, P.}
}
@article {3697,
	title = {Density functional computations for inner-shell excitation spectroscopy},
	journal = {Chemical Physics Letters},
	volume = {262},
	number = {6},
	year = {1996},
	note = {ISI Document Delivery No.: VV284Times Cited: 28Cited Reference Count: 29},
	month = {Nov},
	pages = {729-732},
	type = {Article},
	abstract = {The 1s {\textendash}> pi* inner-shell excitation spectra of seven molecules have been studied using density functional theory along with the unrestricted generalized transition state (uGTS) approach. The exchange-correlation potential is based on a combined functional of Becke{\textquoteright}s exchange (B88) and Perdew{\textquoteright}s correlation (P86). A scaling procedure based on Clementi and Raimondi{\textquoteright}s rules for atomic screening is applied to the cc-pVTZ basis set of atoms where a partial core-hole is created in the uGTS calculations. The average absolute deviation between our predicted 1s {\textendash}> pi* excitation energies and experimental values is only 0.16 eV. Singlet-tripler splittings of C 1s {\textendash}> pi* transitions of CO, C2H2, C2H4, and C6H6 also agree with experimental observations. The average absolute deviation of our predicted core-electron binding energies and term values is 0.23 and 0.29 eV, respectively.},
	keywords = {APPROXIMATION, ATOMS, CORE, ELECTRON BINDING-ENERGIES, GAS, MODEL, MOLECULES, SPECTRA, VALENCE-SHELL},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1996VV28400009},
	author = {Hu, C. H. and Chong, D. P.}
}
@article {3276,
	title = {ACCURATE CALCULATION OF CORE-ELECTRON BINDING-ENERGIES BY THE DENSITY-FUNCTIONAL METHOD},
	journal = {Chemical Physics Letters},
	volume = {232},
	number = {5-6},
	year = {1995},
	note = {ISI Document Delivery No.: QE867Times Cited: 67Cited Reference Count: 26},
	month = {Jan},
	pages = {486-490},
	type = {Article},
	abstract = {Using a basis set of atomic natural orbitals of valence triple-zeta plus double polarization quality, the core-electron binding energies (CEBEs) of HF, H2O, N-2 and CO were computed by the deMon density-functional program with a combined functional of Becke{\textquoteright}s exchange (B88) with Perdew{\textquoteright}s correlation (P86). Of four different versions of the transition-state method tested, the unrestricted generalized transition-state (uGTS) model showed most promise. Two other functionals were tested but found to be inferior to the B88/P86 combination. The molecules HCN, CO2 and H2CO were added in the comparative study of basis set convergence. The best procedure found (the uGTS model using B88/P86 functional with Dunning{\textquoteright}s cc-pV5Z basis set) was applied to other molecules. The average deviation from experiment for 20 computed CEBEs is 0.23 eV.},
	keywords = {APPROXIMATION, ATOMS, BASIS-SETS, EXCHANGE-ENERGY},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1995QE86700011},
	author = {Chong, D. P.}
}
@article {3275,
	title = {COMPLETENESS PROFILES OF ONE-ELECTRON BASIS-SETS},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {73},
	number = {1},
	year = {1995},
	note = {ISI Document Delivery No.: QK176Times Cited: 21Cited Reference Count: 28},
	month = {Jan},
	pages = {79-83},
	type = {Article},
	abstract = {The completeness profile is used to provide a visual assessment of the quality of one-electron basis sets. The approach is illustrated by examples of a number of basis sets for the carbon atom. New insight is gained regarding the superiority of spin density calculations using Chipman{\textquoteright}s basis sets.},
	keywords = {ATOMS, CORRELATED MOLECULAR CALCULATIONS, GAUSSIAN-BASIS SETS, HYPERPOLARIZABILITIES, INFORMATION, LOCAL-DENSITY, MOMENTUM SPACE PROPERTIES, ONE-ELECTRON BASIS SETS, ORBITALS, POLARIZABILITIES, SPIN-DENSITIES, THEORETIC APPRAISAL},
	isbn = {0008-4042},
	url = {<Go to ISI>://A1995QK17600011},
	author = {Chong, D. P.}
}
@article {2812,
	title = {COMPARISON OF LOCAL-DENSITY AND HARTREE-FOCK CALCULATIONS OF MOLECULAR POLARIZABILITIES AND HYPERPOLARIZABILITIES},
	journal = {Journal of Chemical Physics},
	volume = {98},
	number = {6},
	year = {1993},
	note = {ISI Document Delivery No.: KU222Times Cited: 120Cited Reference Count: 74},
	month = {Mar},
	pages = {4753-4765},
	type = {Article},
	abstract = {This paper presents a comparison between density functional theory local density approximation (LDA) and Hartree-Fock approximation (HFA) calculations of dipole moments, polarizabilities, and first hyperpolarizabilities, using {\textquoteright}{\textquoteright}comparable{\textquoteright}{\textquoteright} basis sets, in order to assess the relative quality of the LDA and the HFA for calculating these properties. Specifically, calculations were done using basis sets of roughly double or triple zeta plus polarization quality, with and without added field-induced polarization (FIP) functions, for the seven small molecules H-2, N2, CO, CH4, NH3, H2O, and HF, using the HFA option in the program HONDO8 and the LDA options in the programs DMol and deMon. For the calculations without FIP functions, the results from HONDO8 HFA and deMon LDA, both of which use Gaussian basis sets, are very similar, while DMol, which uses a LDA numerical atomic orbital basis set, gives substantially better results. Adding FIP functions does much to alleviate these observed basis set artifacts and improves agreement with experiment. With FIP functions, the results from the two sets of LDA calculations (deMon and DMol) are very similar to each other, but differ markedly from the HFA results, and the LDA results are in significantly better agreement with experiment. This is particularly true for the hyperpolarizabilities. This appears to be the first detailed study of DFT calculations of molecular first hyperpolarizabilities. We note that closer attention to numerical details of the finite field calculation of beta over arrow pointing both left and right is necessary than would usually be the case with traditional ab initio methods. A proof that the Hellmann-Feynman theorem holds for Kohn-Sham calculations is included in the Appendix.},
	keywords = {ATOMS, BASIS-SETS, CLOSED-SHELL, ELECTRIC POLARIZABILITIES, FINITE-FIELD CALCULATIONS, HYDROGEN-FLUORIDE, INDUCED POLARIZATION FUNCTIONS, PERTURBATION CORRELATION CORRECTIONS, RAMAN-SPECTRUM, STATIC DIPOLE POLARIZABILITIES, WATER MOLECULE},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993KU22200045},
	author = {Guan, J. G. and Duffy, P. and Carter, J. T. and Chong, D. P. and Casida, K. C. and Casida, M. E. and Wrinn, M.}
}
@article {2836,
	title = {THE MICROWAVE ROTATIONAL SPECTRUM OF THE VAN-DER-WAALS COMPLEX KR-N2},
	journal = {Journal of Chemical Physics},
	volume = {99},
	number = {10},
	year = {1993},
	note = {ISI Document Delivery No.: MH744Times Cited: 23Cited Reference Count: 50},
	month = {Nov},
	pages = {7510-7520},
	type = {Article},
	abstract = {Pure rotational transitions in the vibrational ground state of the van der Waals complex Kr-N2 have been measured using a cavity microwave Fourier transform spectrometer. For the isotopomers Kr-84-N-14(2), Kr-86-N-14(2), Kr-84-N-15(2), Kr-86-N-15(2) Kr-82-N-15(2) and Kr-83-N-15(2) a-type transitions with K(a) = 0 and 1 have been measured, confirming a C2v symmetry of the complex. A value for the N-14 nuclear quadrupole coupling constant in free nitrogen N-14(2) has been estimated from an analysis of the nuclear hyperfine structure in complexes of N-14(2). N-15 spin-rotation hyperfine structure could be observed and analyzed in the 2(1,2)-1(1,1) and 2(1,1)-1(1,0) rotational transitions of Kr-84-N-15(2). Rotational transitions of Kr-83-N-15(2) showed a nuclear hyperfine splitting due to Kr-83 with nuclear spin 9/2 which has been attributed to the weak bonding with N-15(2). For Kr-84-N-14-N-15 and Kr-86-N-14-N-15, only transitions involving energy levels with K(a) = 0 have been found.},
	keywords = {AR-HCN, ATOMS, DIPOLE-MOMENT, FIELD, HCN DIMER, J-DEPENDENCE, KR-83, MOLECULES, QUADRUPOLE COUPLING-CONSTANT, SPECTROSCOPY},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1993MH74400024},
	author = {Jager, W. and Xu, Y. J. and Heineking, N. and Gerry, M. C. L.}
}
@article {7208,
	title = {DOUBLE METALATION AND IRON OSMIUM BONDING INVOLVING FERROCENYL MOIETIES ON CLUSTERS - CRYSTAL AND MOLECULAR-STRUCTURES OF H2OS3(CO)8[(ETA-C5H4)FE(ETA-C5H3PPRI2)] AND H2OS3(CO)8[(ETA-C5H4)FE(ETA-C5H3PFCET)]},
	journal = {Organometallics},
	volume = {11},
	number = {10},
	year = {1992},
	note = {ISI Document Delivery No.: JT754Times Cited: 16Cited Reference Count: 21},
	month = {Oct},
	pages = {3434-3439},
	type = {Article},
	abstract = {{Thermolysis of Os3(CO)11(PFcPR2i) and Os3(CO)11(PEtFc2) (FcH = Fe(eta-C5H5)2) affords the title compounds, {mu3-[(eta-C5H4)Fe(eta-C5H3PPr2i)]}(mu-H)2Os3(CO)8 (7) and {mu3-[(eta-C5H4)Fe(eta5H3PEtFc)]}(mu-H)2Os3(CO)8 (8), in 15 and 25\% yield, respectively. The structures of 7 and 8 are very similar and they both contain a doubly metalated ferrocenyl moiety, the iron atom of which is bonded to one osmium atom m the cluster. 7: triclinic},
	keywords = {ATOMS, COMPLEXES, FE, PD(BF4)2},
	isbn = {0276-7333},
	url = {<Go to ISI>://A1992JT75400050},
	author = {Cullen, W. R. and Rettig, S. J. and Zheng, T. C.}
}
@article {7151,
	title = {EVIDENCE FOR NUCLEOPHILIC-ADDITION BY MUONIUM TO PYRAZINE IN WATER - CONTRAST WITH ORDINARY HYDROGEN},
	journal = {Journal of the American Chemical Society},
	volume = {113},
	number = {24},
	year = {1991},
	note = {ISI Document Delivery No.: GQ931Times Cited: 15Cited Reference Count: 24},
	month = {Nov},
	pages = {9096-9099},
	type = {Article},
	abstract = {The presence of heterocyclic N atoms in an aromatic solute enhance its rate of reaction toward muonium, and the free radicals formed are seen to have muonium attached to a C atom of the ring. This contrasts the behavior of H-1 in water, where addition to N-heterocyclic rings occurs an order of magnitude slower and with H attaching to N, at least in acid solution. Muonium evidently shows nucleophilic character while ordinary hydrogen atoms are electrophilic. Pyrazine (1,4-diazine) was used for this comparison with benzene because it has the advantage over pyridine of forming only two possible radicals.},
	keywords = {1-HYDROPYRIDINYL RADICALS, ATOMS, ELECTRON-SPIN RESONANCE, FREE-RADICALS, LEVEL-CROSSING-RESONANCE, LIQUIDS, ORGANIC, ROTATION, SPECTROSCOPY},
	isbn = {0002-7863},
	url = {<Go to ISI>://A1991GQ93100010},
	author = {Wu, Z. and Barnabas, M. V. and Stadlbauer, J. M. and Venkateswaran, K. and Porter, G. B. and Walker, D. C.}
}
