Browsing Abstracts of OSU International Symposium on Molecular Spectroscopy 19901999 by Title
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AN AB INITI STUDY OF LINEAR MgCCH AND MgCC AND CYCLIC $MgC_{2}$.
Woon, D. E. ( 1995 )Several species which are candidates for interstellar magnesiumbearing molecules have been studied with correlated ab initio methods and large correlation consistent basis sets. Equilibrium structures, rotational constants, ... 
AB INITIO ANALYSIS OF THE STRUCTURE AND INFRARED SPECTRA OF THE FURYLIMIDAZOLES
Boggs, James E.; Vázquez, G. J.; Ballester, Lourdes ( 1995 )Each of the four isomers (1, 2, 4 and 5) of (2furyl) imidazole has two stable conformers varying by the mutual orientation of the rings. Ab initio calculations at the $631G^{\ast\ast}/MP2$ level show that two of these ... 
AB INITIO AND EXPERIMENTAL STUDIES OF ISOMERISM IN He$CH_{3}X$ COMPLEXES
Higgins, Kelly J.; Klemperer, William ( 1999 )The existence of multiple minima on the intermolecular potential energy surface of rare gasmolecule complexes appears quite general. Localization of the rare gas atom in the various potential energy minima results in ... 
AB INITIO AND EXPERIMENTAL STUDIES OF ISOMERISM IN INERT GAS MOLECULE COMPLEXES
Higgins, Kelly J.; Klemperer, William ( 1998 )The potential energy surface of many inert gas molecule complexes contain multiple local minima which support localized rovibrational states. This leads to different ``structural'' isomers of the same complex as demonstrated ... 
AB INITIO AND MODEL STUDIES OF WEAKLY BONDED CLUSTERS OF CARBON MONOXIDE
Parish, C. A.; Dykstra, C. T.; Augspurger, J. D. ( 1991 )The molecular mechanies for clusters (MMC) model constructs interaction potentials from electrical properties and parameters associated with the individual Interacting molecules. MMC parameters have now been developed for ... 
AB INITIO AND RESONANCE RAMAN STUDIES OF HEXAFLUORO1,3BUTADIENE
Hudson, Bruce S.; Foley, Mary S. C.; Braden, Dale A.; Zgierski, M. Z. ( 1997 )Fluorine substitution can have a major effect on the electronic spectra and sometimes on the ground electronic state conformations of organic compounds. In this work we investigate the effect of perfluorination on the ... 
AB INITIO ANHARMONIC FORCE FIELD, SPECTROSCOPIC PARAMETERS, AND EQUILIBRIUM STRUCTURE OF TRIFLUOROSILANE
Breidung, Jurgen; Thiel, Walter; Bürger, H.; Margules, L.; Demaison, J.; Cosleou, J.; Wlodarczak, G. ( 1999 )All fundamental vibrational states of both $SiHF_{3}$ and $SiDF_{3}$ have been measured from microwave up to far, mid, and near infrared ranges. This allows us to determine accurately many molecular parameters. In parallel, ... 
AB INITIO APPROACH TO UNCOVER TRYPTAMINE CONFORMERS OBSERVED IN 1C R2PI SPECTRUM
Barstis, T.; Grace, L.; Dunn, T. M.; Lubman, D. ( 1993 )The jetcooled one color resonant twophoton ionization (1C R2Pl) spectrum of tryptamine has been obtained. Within the first $200 cm^{1}$ of the excitation spectrum, several vibronic origin ($0^{0}_{0}$) transitions have ... 
AB INITIO CALCULATION FOR THE $1^{3}{\sigma^{}}_{g}$ STATE OF $K_{2}$
Jeung, G. H. ( 1995 )The $1^{3}{\Sigma^{}}_{g}$, electronic state of $Li_{2}$ has been recently observed by cw perturbationfacilitated opticaloptical double resonance (PFOODR) fluorescence excitation and resolved fluorescence spectroscopic ... 
AN AB INITIO CALCULATION OF $BH^{}_{2}$ ROVIBRONIC ENERGIES: A VERY SMALL SINGLETTRIPLET SPLITTING
Gu, JianPing; Hirsch, Gerhard; Buenker, R. J.; Jensen, Per; Bunker, P. R. ( 1996 )For each of the $\tilde{X}^{3}B_{1}$, $\tilde{a}^{1}A_{1}$, and $\tilde{b}^{1}B_{1}$ electronic states of the $BH^{}_{2}$ molecular ion we have calculated over 50 ab initio points on the potential energy surfaces using ... 
AB INITIO CALCULATION OF BiN SPECTRUM: CAN $^{5}\Sigma^{+}  ^{1}\Sigma$ TRANSITIONS BE OBSERVED?
Alekseyev, Aleksey B.; Liebermann, H. P.; Hirsch, Gerhard; Buenker, R. J. ( 1996 )Potential energy curves of the ground $X0^{+}(^{1}\Sigma^{+}$) state and a number of the lowlying excited states BiN are calculated employing the relativistic CI method based on effective core potentials. Fifteen outer ... 
AB INITIO CALCULATION OF JAHNTELLER COUPLING CONSTANTS
Barckholtz, Timothy A.; Miller, Terry A. ( 1998 )We have developed a general method for the calculation of JahnTeller coupling constants by ab initio methods. The vibrational frequencies are calculated using a generalized restricted openshell HartreeFock (GROHF) ... 
AB INITIO CALCULATION OF ROVIBRONIC TRANSITION SPECTRA OF CaH
Leininger, T.; Jeung, G. H. ( 1995 )The ground $(1^{2}\Sigma^{+}, X)$ and excited electronic states, $1^{2}\Pi (A), 2^{2}\sigma^{+} (B, B^{\prime}), 1^{2}\Delta, 2^{2}\Pi (E), 3^{2}\Sigma^{+}(D), 4^{2}\Sigma^{+} (C), 5^{2}\Sigma^{+} (K), 3^{2}\Pi (L)$ and ... 
Ab initio calculation of the $CH(X\ ^{2}\Pi, A\ ^{2}\Delta , B\ ^{2}\Sigma^{+}, C\ ^{2}\Sigma^{+}) + Ne (^{1}S)$ potential energy surfaces
Schnupf, U.; Heaven, M. C.; Musaev, D. G.; Morokuma, K. ( 1994 )We report multireference configurationinteraction calculations for the four lowest adiabatic doublet potential energy surfaces of $CH(X \ {^{2} \Pi}, A \ {^{2}\Delta}, B \ {^{2}\Sigma}^{},\\ C \ {^{2} \Sigma}^{+})  Ne ... 
AB INITIO CALCULATION OF THE PHOTOABSORPTION CROSS SECTION OF $NO_{2}$ BY THE TWODIMENSIONAL REFLECTION METHOD
Delon, A.; Kirmse, B.; Jost, R.; Lievin, J. ( 1996 )The $C_{2}$ potential energy surfaces of the $X^{2}A_{1}$, $A^{2}B_{2}$ and $B^{2}B_{1}$ states of $NO_{2}$ are calculated at a high level of theory (CASSCF/CMRCI/ccpVTZ), together with the corresponding dipole moment ... 
AN AB INITIO CALCULATION OF THE RENNER EFFECT IN $CH^{+}_{2}$
Kraemer, W. P.; Jensen, Per; Bunker, P. R. ( 1994 )We report the results of an {ab initio} calculation of vibronic (i.e. N=0) energy levels of the $CH+$2 molecular ion giving the lowest 19 levels of the ground $\bar{X}^{2} A_{1}$ electronic state and the lowest 15 of the ... 
AN AB INITIO CALCULATION OF THE ROVIBRONIC ENERGIES OF THE ${CH^{+}}_{2}$ MOLECULE
Jensen, Per; Brumm, Martin; Kraemer, W. P.; Bunker, P. R. ( 1995 )In a recent $paper^{1}$ we reported the results of an ab initi calculation of the vibronic (i.e., N = 0) energy levels of the ${CH^{+}}_{2}$ molecular ion in both the $\tilde{X} {^{2}A_{1}}$ and $\bar{A} {^{2}}B_{1}$ ... 
AB INITIO CALCULATION OF THE URANYL ION, $UO_{2}^{2+}$
Zhang, Zhiyong; Pitzer, Russell M. ( 1998 )Relativistic effective core potential calculations are carried out for the ground and lowlying excited states of the uranyl ion, $UO_{2}^{2+}$, which has a distinctive and extensively studied visible spectrum. Extensive ... 
AB INITIO CALCULATION OF THE VIBRATIONAL STRUCTURE OF PHOTOELECTRON SPECTRA FOR FREE RADICALS
Horn, M.; Botschwina, P. ( 1994 )Ab initio calculations, mostly by means of the CEPA1 $method,^{1}$ were carried out for radicals and cation of type $CX_{n} Y_{3n}$ with $X,Y = F, $Cl. Most emphasis is given to the vibrational structure of the first ... 
Ab Initio Calculation of U ($BH_{4})_{4}$
Zhang, Zhiyong; Pitzer, Russell M. ( 1996 )SCF calculations with relativistic core potential and double zeta Gaussian basis SCL, followed by spinorbit Cl calculations, were carried out on U($BH_{4})_{4}$. The ground state is found to be B state in double group ...