@article {1386,
	title = {Prediction of spectroscopic constants for diatomic molecules in the ground and excited states using time-dependent density functional theory},
	journal = {Journal of Computational Chemistry},
	volume = {27},
	number = {2},
	year = {2006},
	note = {ISI Document Delivery No.: 999IGTimes Cited: 3Cited Reference Count: 52},
	month = {Jan},
	pages = {163-173},
	type = {Article},
	abstract = {Spectroscopic constants of the ground and next seven low-lying excited states of diatomic molecules CO, N-2, P-2, and ScF were computed using the density functional theory SAOP/ATZP model, in conjunction with time-dependent density functional theory (TD-DFT) and a recently developed Slater type basis set, ATZP. Spectroscopic constants, including the equilibrium distances r(e), harmonic vibrational frequency omega(e), vibrational anharmonicity omega(e)x(e), rotational constant B-e, centrifugal distortion constant D-e, the vibration-rotation interaction constant alpha(e), and the vibrational zero-point energy E-n(0), were generated in an effort to establish a reliable database for electron spectroscopy. By comparison with experimental values and a similar model with an established larger Slater-type basis set, et-QZ3P-xD, it was found that this model provides reliably accurate results at reduced computational costs, for both the ground and excited states of the molecules. The over all errors of all eight lowest lying electronic states of the molecules under study using the effective basis set are r(e)(+/- 4\%), omega(e)(+/- 5\% mostly without exceeding +/- 20\%), omega(e)x(e)(+/- 5\% mostly without exceeding 20\%, much more accurate than a previous study on this constant of +/- 30\%), B-e(+/- 8\%), D-e(+/- 10\%), alpha(e)(+/- 10\%), and E-n(0)(+/- 10\%). The accuracy obtained using the ATZP basis set is very competitive to the larger et-QZ3P-xD basis set in particular in the ground electronic states. The overall errors in r(e), omega(e)x(e) and alpha(e) in the ground states were given by +/- 0.7, +/- 10.1, and +/- 8.4\%, respectively, using the efficient ATZP basis set, which is competitive to the errors of +/- 0.5, +/- 9.2, and +/- 9.1\%, respectively for those constants using the larger et-QZ3P-xD basis set. The latter basis set, however, needs approximately four times of the CPU time on the National Supercomputing Facilities (Australia). Due to the efficiency of the model (TD-DFT, SAOP and ATZP), it will be readily applied to study larger molecular systems. (c) 2005 Wiley Periodicals, Inc.},
	keywords = {Density Function Theroy, diatomic molecules, DIPOLE-MOMENT, ELECTRONIC-STRUCTURE, emission, EXCITATION-ENERGIES, excited, FREQUENCIES, GAUSSIAN-BASIS SETS, ground state, INDUCED POLARIZATION FUNCTIONS, ORBITALS, POTENTIALS, SPECTRA, spectroscopic constants, STATES, SURFACES},
	isbn = {0192-8651},
	url = {<Go to ISI>://000234382400005},
	author = {Falzon, C. T. and Chong, D. P. and Wang, F.}
}
@article {4272,
	title = {Hyperfine constants and nuclear shieldings from the microwave spectra of FBO, CIBO, and FBS},
	journal = {Journal of Molecular Spectroscopy},
	volume = {190},
	number = {1},
	year = {1998},
	note = {ISI Document Delivery No.: ZV968Times Cited: 10Cited Reference Count: 31},
	month = {Jul},
	pages = {157-167},
	type = {Article},
	abstract = {Rotational spectra of the unstable molecules FBO, CIBO, and FBS have been measured in the 8-26 GHz frequency range using a pulsed jet cavity Fourier transform microwave spectrometer. The samples were prepared by passing electric discharges through mixtures of O-2/BF3, O-2/BCl3, or OCS/BF3, respectively, entrained in Ne. Hyperfine structures in the observed transitions have been resolved and analyzed in terms of nuclear quadrupole, spin-rotation, and spin-spin interactions. The quadrupole and spin-rotation coupling constants have been used to show that the electronic environment surrounding the boron nucleus of all three species is very similar. The spin-rotation constants have been used to determine, for the first time, experimental average shieldings of the Cl, F, and B nuclei of these molecules. Ab initio Values for the nuclear shielding parameters have been calculated for comparison. (C) 1998 Academic Press.},
	keywords = {BORON, CONSISTENT-FIELD CALCULATIONS, DIPOLE-MOMENT, MOLECULAR-STRUCTURE, MOLECULE, QUADRUPOLE-MOMENT, SPECTROSCOPY, SUBSTITUTION STRUCTURE, UNSTABLE, vibration-rotation analysis},
	isbn = {0022-2852},
	url = {<Go to ISI>://000074360400014},
	author = {Gatehouse, B. and Muller, H. S. P. and Gerry, M. C. L.}
}
@article {3456,
	title = {HYPERFINE CONSTANTS OF BROMINE AND IODINE MONOFLUORIDE},
	journal = {Journal of Chemical Physics},
	volume = {103},
	number = {2},
	year = {1995},
	note = {ISI Document Delivery No.: RH105Times Cited: 49Cited Reference Count: 67},
	month = {Jul},
	pages = {577-583},
	type = {Article},
	keywords = {BRF, DIODE-LASER SPECTRUM, DIPOLE-MOMENT, DISCHARGE, electronic state, F-19 SPIN ROTATION, FLUORIDE, FOURIER-TRANSFORM SPECTROMETER, GROUND, IF, QUADRUPOLE COUPLING-CONSTANTS},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1995RH10500011},
	author = {Muller, H. S. P. and Gerry, M. C. L.}
}
@article {3503,
	title = {Momentum Profiles for Open-Shell Molecules: Studies of the HOMO{\textquoteright}s of NO, O<sub>2</sub>, and NO<sub>2</sub> by Electron Momentum Spectroscopy and SCF, Post-Hartree-Fock and DFT Calculations},
	journal = {Chem. Phys.},
	volume = {201},
	number = {1},
	year = {1995},
	note = {ISI Document Delivery No.: TH205Times Cited: 29Cited Reference Count: 74},
	month = {Dec},
	pages = {1-21},
	type = {Article},
	abstract = {<p>Measurements of the outermost valence electron orbital momentum profiles of the open shell molecules NO, O-2 and NO2 have been obtained using electron momentum spectroscopy (EMS). The presently reported experimental momentum profiles of NO and O-2 display much improved statistics compared with previously published EMS results while the data for the HOMO of NO, is the first reported. In the case of NO, the present measurements are considerably different from previous results and these differences appear to be due to the presence of NO2 impurities in the previous work. The EMS measurements provide a stringent test of basis set effects and the quality of ab initio methods in the description of these open shell systems. The experimental momentum profiles have been compared with theoretical spherically averaged momentum profiles from several basis sets calculated at the level of the target Hartree-Fock approximation (THFA) with a range of basis sets using both unrestricted Hartree-Fock (UHF) and restricted open shell Hartree-Fock (ROHF) methods. Various configuration interaction calculations such as multi-reference singles and doubles configuration interaction (MRSD-CI), averaged coupled pair functional (ACPF) and quasi-degenerate variational perturbation theory (QDVPT) calculations of the full ion-neutral overlap amplitude have also been compared to experiment to investigate the effects of electron correlation and relaxation. The experimental momentum profiles have further been compared to calculations at the level of the target Kohn-Sham approximation (TKSA) using density functional theory (DFT) with the local density approximation and also with gradient corrected exchange-correlation potentials. In addition to momentum profiles, other electronic properties such as total energies, dipole moments, quadrupole moments and values of the electronic spatial extent have been calculated by the various theoretical methods and compared to experimental values.</p>},
	keywords = {CORRELATED WAVEFUNCTIONS, CORRELATION ENERGIES, density, DIPOLE-MOMENT, EXCHANGE-ENERGY, GAUSSIAN-BASIS SETS, NITRIC-OXIDE, VALENCE ORBITALS, VARIATIONAL PERTURBATION-THEORY, WAVE-FUNCTIONS},
	isbn = {0301-0104},
	url = {<Go to ISI>://A1995TH20500001},
	author = {Rolke, J. and Cann, N. and Zheng, Y. and Hollebone, B. P. and C. E. Brion* and Wang, Y. A. and Davidson, E. R.}
}
@article {3020,
	title = {ASSESSMENT OF KOHN-SHAM DENSITY-FUNCTIONAL ORBITALS AS APPROXIMATE DYSON ORBITALS FOR THE CALCULATION OF ELECTRON-MOMENTUM-SPECTROSCOPY SCATTERING CROSS-SECTIONS},
	journal = {Physical Review A},
	volume = {50},
	number = {6},
	year = {1994},
	note = {ISI Document Delivery No.: PX179Times Cited: 122Cited Reference Count: 122Part A},
	month = {Dec},
	pages = {4707-4728},
	type = {Review},
	keywords = {BAND-GAPS, BINDING-ENERGY, DIPOLE-MOMENT, ENERGIES, EXCHANGE-CORRELATION POTENTIALS, HARTREE-FOCK LIMIT, IONIZATION-POTENTIALS, LOCAL-DENSITY, OUTER-VALENCE IONIZATION, QUASIPARTICLE, SPECTRA, VERTICAL, WAVE-FUNCTIONS},
	isbn = {1050-2947},
	url = {<Go to ISI>://A1994PX17900032},
	author = {Duffy, P. and Chong, D. P. and Casida, M. E. and Salahub, D. R.}
}
@article {2821,
	title = {THE CL NUCLEAR-QUADRUPOLE COUPLING TENSOR OF DICHLOROSILANE, SIH2CL2},
	journal = {Journal of Molecular Spectroscopy},
	volume = {158},
	number = {1},
	year = {1993},
	note = {ISI Document Delivery No.: KQ338Times Cited: 4Cited Reference Count: 34},
	month = {Mar},
	pages = {131-139},
	type = {Article},
	keywords = {CHLOROTRIFLUOROSILANE, CONSTANTS, DIPOLE-MOMENT, HYPERFINE-STRUCTURE, IODOTRIFLUOROSILANE, METHYLTRICHLOROSILANE, MICROWAVE-SPECTRUM, MILLIMETER-WAVE SPECTRUM, MOLECULAR-STRUCTURES, TRICHLOROSILANE},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1993KQ33800013},
	author = {Hensel, K. D. and Jager, W. and Gerry, M. C. L. and Merke, I.}
}
@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 {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.}
}
