Browsing Abstracts of OSU International Symposium on Molecular Spectroscopy 19901999 by Title
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AB INITIO CALCULATION OF VIBRATIONAL ABSORPTION AND CIRCULAR DICHROISM SPECTRA USING MP2 FORCE FIELDS: ASSIGNMENT OF THE VIBRATIONAL SPECTRA OF 2OXETANONE, 4METHYL AND 3METHYL2OXETANONE
Chabalowski, Cary F.; Jalkanen, K. J.; Devlin, J. Paul; Stephens, P. J. ( 1991 )The vibrational absorption spectra of 2oxetanone, and its 4 and 3methyl derivatives and the vibrational circular dichroism (VCD) spectra of 4 and 3methyloxetanone are predicted using harmonic force fields calculated ... 
AB INITIO CALCULATION OF VIBRATIONAL ABSORPTION AND CIRCULAR DICHROISM SPECTRA USING MP2 FORCE FIELDS: CONFORMATIONAL ANALYSIS OF METHYL GLYCOLATE AND METHYL LACTATE
Bursi, R.; Devlin, J. Paul; Chabalowski, Cary F.; Stephens, P. J. ( 1991 )The vibrational absorption spectra of methyl glycolate and lactate and the vibrational circular dichroism (VCD) spectrum of methyl lactate are predicted for several conformers of each molecule using harmonic force fields ... 
AB INITIO CALCULATION ON NITROGEN DIOXIDE COMPOUNDS
Yu, ChinHui; Shen, MinYi ( 1995 )The nitrogen dioxide anion and three alkali metal compunds of ${NO^{}}_{2}, LiNO_{2}, NaNO_{2}$ and $KNO_{2}$, have been studied by ab initio methods to yield electronic properties of ground state, such as structures and ... 
AB INITIO CALCULATIONS FOR $C_{5}S$
Seeger, S.; Flugge, J.; Botschwina, P. ( 1994 )$C_{5}S$ was recently detected in them $laboratory^{1}$ and possibly also in the circumstellar envelope of IRC+$10126^{2}$. Making use of the CEPA = $1^{3}$ method and a basis set of 184 contracted Gaussian type orbitals ... 
AB INITIO CALCULATIONS FOR MOLECULAR TRANSITION STRENGTHS
Tennyson, Jonathan ( 1992 )The presentation shall focus on two topics of interest in molecular astrophysics: (a) Molecular Rmatrix calculations of electronic transitions and (b) Rovibrational calculations for the opacity of water molecule. 
AB INITIO CALCULATIONS OF DIMETAL COMPLEXES USING RELATIVISTIC EFFECTIVE CORE POTENTIALS
Blaudeau, JeanPhilippe; Ross, R. B.; Pitzer, Russell M.; Mougenot, Pierre; Benard, M. ( 1992 )The complexes studied were dimolybdenum and direhenium complexes such $Re_{2}$$Cl_{8}^{2}$. Atomic basis sets were optimized for molybdenum, rhenium, chlorine, oxygen, and phosphorus for use with Christiansen effective ... 
AB INITIO CALCULATIONS OF DIRHENIUM COMPLEXES USING RELATIVISTIC EFFECTIVE CORE POTENTIALS
Blaudeau, JeanPhilippe; Ross, R. B.; Pitzer, Russell M.; Mougenot, Pierre; Benard, M. ( 1990 )The complexes $C_{l2}(OH)_{2}ReReCl_{2}(PH_{3})_{2}$ and $Re_{2}Cl_{8}{^{2}}$ were studied. Atomic basis sets were optimized for rhenium, chlorine, oxygen, and phosphorus for use with Christiansen effective core potentials. ... 
AB INITIO CALCULATIONS OF DIRHENIUM COMPLEXES USING RELATIVISTIC EFFECTIVE CORE POTENTIALS
Blaudeau, JeanPhilippe; Ross, R. B.; Pitzer, Russell M.; Mougenot, Pierre; Benard, M. ( 1991 )The complexes $Cl_{2}(OH)_{2}ReReCl_{2}(PH_{3})_{2}$ and $Re_{2}Cl_{8}^{2}$ were studied. Atomic basis sets were optimized for rhenium, chlorine, oxygen, and phosphorus for use with Christiansen relativistic effective ... 
AB INITIO CALCULATIONS OF METALMETAL COMPLEXES USING RELATIVISTIC EFFECTIVE CORE POTENTIALS
Blaudeau, JeanPhilippe; Ross, R. B.; Pitzer, Russell M.; Mougenot, Pierre; Benard, M. ( 1993 )Metalmetal complexes containing quadruple bonds have attracted much interest in inorganic chemistry. The two types studied were molybdenum and rhenium complexes. Previous theoretical, mainly local density functional, and ... 
AB INITIO CALCULATIONS OF ROTATIONALLY RESOLVED INFRARED SPECTRUM OF $KNa2+$
Wang, Feng; Von NagyFelsobuki, E. I. ( 1993 )Ab initio variational calculations were performed on rotationally resolved infrared spectrum of $KNa_{2}^{+}$. A discrete potential energy surface was generated using the configuration interaction ansatz coupled with the ... 
AB INITIO CALCULATIONS OF STRUCTURE AND VIBRATIONAL SPECTRA OF THE ALUMINIUM OXIDE MOLECULES.
Nemukhin, A. V. ( 1994 )The results of previous $^{1,2}$ and current theoretical studies of structural and vibrational properties of aluminium oxides are discussed. The species $A1_{n}O_{m}$ (n=1.2, m=1.4) have been considered. Calculations have ... 
AB INITIO CALCULATIONS OF THE $CO_{2}N_{2}O$ VAN DER WAALS COMPLEX
Sazonov, A.; Beaudet, R. A. ( 1996 )Ab initio calculations for $CO_{2}N_{2}O$ equilibrium structures have been done on SCFHF, MP2, and MP4 levels with a 6311$g^{*}$ basis set. The planar slipped parallel geometry with $N_{2}O$ oxygen atom close to $CO_{2}$ ... 
Ab Initio Calculations of the Ground State of BoranesEquilibrium Geometries and Vibrational $Frequencies^{1}$
Huang, Weigang; Shavitt, Isaiah ( 1993 )The geometries of a series of $BH_{2}X$ molecules $(X: OH, NH_{2}, CH_{3}$, and SH) have been optimized at the full MP2 level using Dunning's ccpVTZ basis $sets^{2}$. Harmonic vibrational frequencies were calculated for ... 
AB INITIO CALCULATIONS OF THE NEPTUNYL ION, $NpO^{2+}_{2}$ AND OF THE DIOXONEPTUNIUM(+) $ION, NpO^{+}_{2}$
Matsika, Spiridoula; Pitzer, Russell M. ( 1999 )Spinorbit Configuration Interaction calculations based on Relativistic Effective Core Potentials (RECPs) were used for the study of the linear $NpO^{2}_{2}$ and $NpO^{+}_{2}$ ions. The ground state of $NpO^{2+}_{2}$ is ... 
AB INITIO CALCULATIONS OF VIBRATIONAL MODE COUPLING IN METHANOL
Perry, David S.; Go, J. ( 1999 )Methanol is important in combustion both as a fuel and as an intermediate. Vibrational mode coupling results in energy flow within vibrationally excited methanol and thereby affects its subsequent reactivity. The large ... 
AB INITIO CALCULATIONS ON THE BENZENEWATER DIMER
Suzuki, S.; Blake, Geoffrey A. ( 1995 )An ab initio intermolecular potential energy surface for the benzenewater dimer was obtained using the Gaussian 92 suite of programs. Supramolecular approaches using both monomer centered and midbond functions were ... 
AB INITIO CALCULATIONS ON THE PHOTOLYSIS OF CHLORINE NITRATE ($CIONO_{2}$)
Chiu, LueYung Chow; Lin, M. H.; Lai, S. T. ( 1996 )Chlorine Nitratge ($CIONO_{2}$), which serves as a temporary reservoir in the $stratosphere^{1}$ for both $NO_{x}$ (i.e. $NO$ and $NO_{2}$) and $ClO_{x}$ (i.e. $Cl$ and $ClO$) species, may have three different UV photolysis ... 
AB INITIO COMPUTATIONS OF SEMIEMPIRICAL PIELECTRON METHODS: STRUCTURE AND TRANSFERABILITY OF PARAMETERS
Martin, Charles H.; Freed, Karl F. ( 1994 )The effective valence shell Hamiltonian ($\mathcal{H}^\nu$) method is used to compute the true $\pi$electron parameters of a number of small, conjugated molecules. These true parameters are used to test several fundamental ... 
AB INITIO DETERMINATION OF BAND STRUCTURES OF THE FAR INFRARED SPECTRUM OF METHYLAMINE
Smeyers, Y. G.; Villa, M.; Senent, M. L. ( 1997 )The potential energy surfaces and the kinetic parameters for the methyl torsion and amine wagging, and for the amine wagging and symmetric bending in methylamine electronic ground state are determined at the RHF/MP2 level ... 
AN AB INITIO DETERMINATION OF THE FAR INFRARED TORSIONAL BAND STRUCTURE OF DIMETHYL ETHER.
Senent, M. L.; Moule, D. C.; Smeyers, Y. G. ( 1993 )The potential energy surface for the internal rotation of the two methyl groups in dimethyl ether was determined by ab initio methods. For this purpose the energies of conveniently chosen conformations were calculated at ...