@article {4791,
	title = {The pure rotational spectra of AuCl and AuBr},
	journal = {Journal of Molecular Spectroscopy},
	volume = {203},
	number = {1},
	year = {2000},
	note = {ISI Document Delivery No.: 347WMTimes Cited: 32Cited Reference Count: 50},
	month = {Sep},
	pages = {105-117},
	type = {Article},
	abstract = {The pure rotational spect ra of AuCl and AuBr have been measured in the v = 0 and 1 (also for v = 2 for (AuCl)-Cl-35) vibrational states in the 5-22 GHz spectral region using a cavity pulsed-jet Fourier transform microwave spectrometer. The molecules were prepared by ablating Au metal in the presence of Cl-2 or Br-2 entrained in the Ar or Ne backing gas of the jet. The equilibrium internuclear distances r(e) have been determined along with estimates of the harmonic vibration frequencies and the dissociation energies. The ionic characters of the AuCl and AuBr bonds have been estimated from the halogen nuclear quadrupole-coupling constants to be i(c) similar to 38\%. The gold nuclear quadrupole coupling constants change appreciably from AuF to AuCl to AuBr (including a sign change), indicating substantial differences in their electronic structures at Au; these variations could not be accounted for with a simple Townes-Dailey calculation. (C) 2000 Academic Press.},
	keywords = {ABINITIO, AUF, BASIS-SETS, COUPLED-CLUSTER, ELECTRON-CORRELATION, FOURIER-TRANSFORM SPECTROSCOPY, GOLD CHEMISTRY, GROUND-STATES, HGCL2},
	isbn = {0022-2852},
	url = {<Go to ISI>://000088952200012},
	author = {Evans, C. J. and Gerry, M. C. L.}
}
@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 {4147,
	title = {Nuclear hyperfine interactions in the microwave spectrum of aluminium isocyanide},
	journal = {Chemical Physics Letters},
	volume = {278},
	number = {1-3},
	year = {1997},
	note = {ISI Document Delivery No.: YF643Times Cited: 23Cited Reference Count: 34},
	month = {Oct},
	pages = {9-15},
	type = {Article},
	abstract = {The pure rotational spectrum of AINC has been measured between 11.9 and 24.0 GHz using a pulsed jet Fourier transform microwave spectrometer. The molecule was produced using a laser ablation source, in which the ablated Al metal reacted with cyanogen present in the Ar backing gas of the jet. Hyperfine structure due to both the Al-27 and N-14 nuclei has been observed. Nuclear quadrupole coupling constants and nuclear spin-rotation constants have been determined for both nuclei along with an Al-N nuclear spin-spin coupling constant. The electronic structure of AINC has been investigated by estimating the degree of sp-hybridisation of the Al and N bonding orbitals. Comparisons have been made to similar linear metal isocyanide and aluminium halide species. (C) 1997 Elsevier Science B.V.},
	keywords = {ABINITIO, ALCL, interactions, IRC+10216, MG-BEARING MOLECULE, MILLIMETER, PREDICTION, ROTATIONAL SPECTRUM, SPECTROMETER, spectroscopic constants, SPIN},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1997YF64300002},
	author = {Walker, K. A. and Gerry, M. C. L.}
}
@article {3785,
	title = {Density functional computations of the dipole moment derivatives for halogenated silanes},
	journal = {Theochem-Journal of Molecular Structure},
	volume = {363},
	number = {1},
	year = {1996},
	note = {ISI Document Delivery No.: UH856Times Cited: 1Cited Reference Count: 49},
	month = {Mar},
	pages = {115-124},
	type = {Article},
	abstract = {Electric dipole moments for the equilibrium molecular structures and their derivatives along the symmetry coordinates of vibration were computed for SiH2F2, SiD2F2, SiH2Cl2, SiD2Cl2, SiH3F, SiD3F, SiH3Cl, SiD3Cl, SiHF3, SiDF3, SiHCl3, SiDCl3, SIFCl3, SiF3Cl, SiF4 and SiCl4 by means of the deMon density functional program (A. St-Amant and D. R. Salahub, Chem. Phys. Lett., 169 (1990) 387). Satisfactory agreement was found between the experimental and computed dipole moments for the equilibrium molecular structures. Perfect agreement was found between the rotational corrections to the dipole moment derivatives calculated by deMon and those obtained independently from the orthogonality relationships between the symmetry coordinates and the rotational coordinates. Derivatives of the dipole moments were transformed into the representation of the normal coordinates of vibration and the results were compared with the experimental data which are available on the infrared intensities of fundamental bands.},
	keywords = {ABINITIO, density functional computations, DIPOLE MOMENT DERIVATIVES, GEOMETRIES, HALIDES, halogenated, METHANE, MICROWAVE-SPECTRA, MOLECULAR-STRUCTURES, QUADRUPOLE COUPLING-CONSTANTS, SILANES, SILYL, TRICHLOROSILANE, VIBRATIONAL-SPECTRA},
	isbn = {0166-1280},
	url = {<Go to ISI>://A1996UH85600010},
	author = {Papousek, D. and Papouskova, Z. and Chong, D. P.}
}
@article {3528,
	title = {THE THERMAL-REACTION RATE OF MUONIUM WITH METHANE (AND ETHANE) IN THE GAS-PHASE},
	journal = {Journal of Chemical Physics},
	volume = {102},
	number = {12},
	year = {1995},
	note = {ISI Document Delivery No.: QM507Times Cited: 12Cited Reference Count: 52},
	month = {Mar},
	pages = {4860-4869},
	type = {Article},
	keywords = {ABINITIO, ABSTRACTION, DYNAMICS, FLASH-PHOTOLYSIS, H-2 REVERSIBLE CH4+H, MU+D2, RATE CONSTANTS, REACTION-KINETICS, SURFACES, TRANSITION-STATE THEORY},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1995QM50700015},
	author = {Snooks, R. and Arseneau, D. J. and Fleming, Donald G. and Senba, M. and Pan, J. J. and Shelley, M. and Baer, S.}
}
@article {3108,
	title = {COMPARISON OF MOLECULAR-ENERGY PREDICTIONS FOR THE NEUTRAL AND IONIC (C, H-N, O N=0-4) SYSTEM BY AB-INITIO GAUSSIAN-2 AND DENSITY-FUNCTIONAL METHODS},
	journal = {Chemical Physics},
	volume = {179},
	number = {3},
	year = {1994},
	note = {ISI Document Delivery No.: MV915Times Cited: 13Cited Reference Count: 42},
	month = {Feb},
	pages = {365-375},
	type = {Article},
	abstract = {{The ionization energies (IEs), electron affinities (EAs), total atomization energies (Sigma D-0), and bond dissociation energies at 0 K (BDEs) for the neutral and ionic (C, H-n, O},
	keywords = {1ST-ROW, ABINITIO, APPROXIMATION, GAS, RADICAL CATION CH3OH.+, THERMOCHEMISTRY},
	isbn = {0301-0104},
	url = {<Go to ISI>://A1994MV91500009},
	author = {Ma, N. L. and Li, W. K. and Chong, D. P. and Ng, C. Y.}
}
@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 {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.}
}
@article {6761,
	title = {THEORETICAL-STUDY OF HYDRAZOIC ACID AND METHYL AZIDE},
	journal = {Chemical Physics Letters},
	volume = {175},
	number = {5},
	year = {1990},
	note = {ISI Document Delivery No.: EU257Times Cited: 3Cited Reference Count: 28},
	month = {Dec},
	pages = {525-530},
	type = {Article},
	abstract = {State-of-the-art ab initio computations have been performed on the ground state of HN3 and CH3N3. The methods employed include Roothaan-Hartree-Fock molecular orbitals, single- and double-excitation configuration interaction, as well as modified-coupled-pair-functional approximations. The basis sets chosen for this study are the highly efficient atomic natural orbitals. The variational energies obtained are lower than previous studies and the dipole moments agree with experiment. The agreement between computed and observed nuclear quadrupole coupling constants is satisfactory, especially for N-alpha. It is suggested that improved agreement for the other N atoms requires vibrational averaging and possibly the use of the finite-field method.},
	keywords = {1ST-ROW, ABINITIO, CONSTANTS, GROUND-STATE, MICROWAVE-SPECTRUM, MOMENT, N-14, NH3, NITROGEN, QUADRUPOLE HYPERFINE-STRUCTURE},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1990EU25700020},
	author = {Chong, D. P.}
}
