Browsing by Title
Now showing results 13101329 of 85173

A1 IONIZATION POTENTIALS FROM EFFECTIVE POTENTIAL QMC WITH CORE POLARIZATION
Christiansen, P. A. ( 1989 )In preliminary studies effective potential quantum Monte Carlo techniques were used to compute the first three ionization potentials of Al. Although core polarization was found to be negligible for the first ionization ... 
$A_{g7}$ CLUSTER: PENTAGONAL BIPYRAMID
Bach, S. B. H.; Garland, D. G.; Van Zee, R. J.; Weltner, W., Jr. ( 1987 )The analysis of a wellresolved electronspinresonance (ESR) spectrum of a silver cluster trapped in solid neon at $4^{\circ}K$ has established it as $A_{g_{7}}$. 109Ag hyperfine structure shows that the single electron ... 
AA.VV: Cuentos eróticos
Valls, Fernando ( 1990 ) 
THE AABS PACKAGE FOR ASSIGNMENT AND ANALYSIS OF BROADBAND SPECTRA
Kisiel, Z. ( 2005 )Analysis of broadband spectra poses a considerable challenge to data reduction and management, The advent of the FASSST technique has brought these issues into the realm of rotational spectroscoy, in which instrumental ... 
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 PERTURBED ROTATIONAL LEVEL STRUCTURE IN EXCITED STATES OF HeD
Van Hemert, M. C.; Peyerimhoff, S. D. ( 1988 )The bound excited states of the HeH molecule are known to have strong interaction with the repulsive ground state through the radial component of the nuclear kinetic energy operator. Apart from this interaction that leads, ... 
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 CNDO/2 CALCULATION OF FORCE CONSTANTS AND THE PREDICTION OF VIBRATIONAL SPECTRA
Fogarasi, Geza; Pulay, Peter; Torok, Ferenc ( 1977 )The general harmonic valence force fields of benzene and several organic molecules have been calculated by the force method, using moderate size Gaussian lobs basis sets. The theoretical results agree with experiment within ... 
AB INITIO AND DFT CALCULATIONS FOR THE VIBRATIONAL FREQUENCIES AND BARRIER TO PLANARITY OF CYCLOPENTENE AND ITS DEUTERATED ISOTOPOMERS
AlSaadi, Abdulaziz; Laane, J. ( 2005 )Ab initio and DFT calculations have been carried out for the cyclopentene molecule in order to analyze its structure and vibrational frequencies. The structure was calculated with MP2/6311++G** and MP2/ccpVTZ basis sets ... 
AB INITIO AND DFT STUDIES ON THE SPECTROSCOPY AND PHOTOPHYSICS OF ANTHRANILIC AND SALICYLIC ACIDS
Singh, V. B. ( 2006 )Ab initio and DFT calculations have been carried out at HarteeFock (HF) and B3LYP level using different basis sets to study the IR spectra of monomers and dimmers of Anthralic and Salicylic acids. The excited state energies ... 
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 EXPERIMENTAL STUDIES OF THE E INTERNAL ROTOR STATE OF HeCH$_3$F
Higgins, Kelly J.; Yu, Zhenhong; Klemperer, William ( 2005 )The excited {\it E} internal rotor state of HeCH$_3$F is studied using microwave spectroscopy and {\it ab initio} calculations. Bound state calculations on a highlevel {\it ab initio} intermolecular potential surface} ... 
AB INITIO AND INFRARED SPECTROSCOPIC STUDIES OF THE PROPYLENE OXIDE  CARBON DIOXIDE COMPLEX
Su, Zheng; Xu, Yunjie ( 2005 )High resolution infrared spectroscopy and \textit{ab initio} calculations of chiral molecules and their molecular complexes promise to provide rich structural and dynamical information about this important class of molecular ... 
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 MODELHAMILTONIAN STUDY OF THE TORSIONAL VARIATION OF THE THREE CH STRETCHING NORMAL MODES IN METHANOL
Xu, LiHong; Lees, Ronald M.; Hougen, Jon T. ( 2013 )The $\nu_{2}$, $\nu_{3}$ and $\nu_{9}$ CH stretching modes of methanol in the 3$\mu$m region exhibit a significant amount of torsionvibration interaction, as illustrated for $\nu_{9}$ by the facts that: (i) the three ... 
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 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 ...