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Now showing results 13341353 of 85743

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 ANHARMONIC FORCE FIELS AND EQUILIBRIUM STRUCTURE OF CARBONYL CHLOROFLUORIDE
Demaison, J.; Perrin, A.; Bürger, H. ( 2003 )In this work, we report the calculation of a new anharmonic force field up to semidiagonal quartic terms using a basis set of triple zeta quality. The accuracy of the force field is checked by comparing experimental and ... 
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 ... 
AB INITIO CALCULATION OF $^{1.3}n\pi^{\ast}$ STATES IN CYCLOBUTANEDJONE
Baiardo, Joseph; Vala, Martin ( 1981 )Ab initio calculations at the RHFSCF level have been curried out for the 4 vertical transitions to $^{1,3}n\pi^{*}$ states of cyclobutanedine (CBD) and $tetramethylcyclobutanedione^{1}$. In CBD localization of the ... 
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 $UO_{2}$
Chang, Qiang; Pitzer, Russell M. ( 2001 )Ab initio spinorbit configuration interaction calculations are performed on the $UO_{2}$ molecule, which has been observed in matrix isolation and vacuum ultraviolet spectroscopic studies. $UO_{2}$ is isoelectronic with ... 
AB INITIO CALCULATION OF ANHARMONIC AND HARMONIC FORCE CONSTANTS
Pulay, Peter ( 1976 )First, a short review of the ab initio harmonic force field calculations is given, with emphasis on the HartreeFock (HF) method. The main terms (diagonal force constants in valence coordinates) show considerable systematic ... 
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 CONFORMATIONS AND INFRARED SPECTRA OF MESO AND RACEMIC 2,4PENTANEDIOL
Reynolds, D. L.; MinaCamilde, N.; Manzanares, Carlos E.; Hernandez, A. J.; Salazar, Mary C. ( 2000 )The infrared spectra of meso2,4pentanediol and racemic2,4pentanediol were measured in an argon isolated matrix at 20 K. The absorptions were obtained using a low temperature cryostat and a Fourier transform infrared ... 
AB INITIO CALCULATION OF ELECTRON AFFINITY: $C_{2}$ AND $C_{2}{^{}}$
Dupuis, M.; Liu, Bowen ( 1979 )Ab Initio HartreeFock (HF) and Configuration Interaction (CI) methods have been applied to the calculation of the electron affinity of diatomic carbon $C_{2}$. We used a large atomic basis set of Slater functions and an ... 
AB INITIO CALCULATION OF HYPERFINE COUPLING CONSTANTS FOR ATOMS AND SMALL RADICALS
Meyer, W.; Flesch, J. ( 1984 )The spinunrestricted self consistent electron pairs (USCEP) technique has been used to calculate hyperfine coupling constants for firstrow and secondrow atoms, firstrow hydrides and their cations, and the radicals ... 
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 NUCLEAR QUADRUPOLE COUPLING CONSTANTS IN VAN DER WAALS COMPLEXES
Bremm, Dominik; Jäger, Wolfgang ( 2005 )Nuclear quadrupole coupling constants available from highresolution microwave work can yield important information about the structure and the bonding of weakly bound atomic and molecular clusters. The change of these ... 
AB INITIO CALCULATION OF POTENTIAL ENERGY SURFACES AND SPECTROSCOPIC PROPERTIES OF $H_{2}S$ AND $H_{3}S^{+}$
Botschwina, P.; Zilch, A.; Werner, H. J.; Rosmus, P.; Reinsch, E. A. ( 1986 )The potential energy surface of $H_{2}S$ has been computed by CEPA using a basis set of 66 contracted Gaussion type orbitals. Vibrational term energies and wave functions are calculated variationally and the fundamental ... 
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 STRUCTURAL CHANGES DURING INTERNAL ROTATION OF NITROUS ACID
Skaarup, Steen; Boggs, James E. ( 1974 )The force fields and structures of cis and trans $HNO_{2}$ have been calculated with a (7,3) basis of Gaussian lobe functions using the force method of $Pulay.^{1}$ The relative energies and force constants of the stable ... 
AB INITIO CALCULATION OF STRUCTURES AND INVERSION BARRIERS IN $NH_{3}$ $NH_{2}$F, $NHF_{2}$, AND $NF_{3}$
Schmiedkamp, Ann; Skaarup, Steen; Boggs, James E. ( 1975 )The structures and energies of pyramidal and planar conformers of the molecules $NH_{3}$, $NH_{2}$F, $NHF_{2}$, and $NF_{3}$ have been calculated with a (7,3) basis of Gaussian lobe functions. The influence of adding d ... 
THE AB INITIO CALCULATION OF THE $C_{3}$  AR VAN DER WAALS COMPLEX
Lin, BonGi; Wen, ShihMing; Mebel, A. M.; Hsu, YenChu ( 2002 )The equilibrium geometry of the ground electronic state of $C_{3}Ar$ has been determined to be Tshaped at the level of CCSD(T)/ccpVQZ: $\ell(C  C)=1.298{\AA}, \angle C  C  C=173.75^{\circ}, \ell(C_{3}  Ar)=3.85{\AA}, ... 
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 ...