the potential energy surface of gaseous glycine determined years ago in the ab initio b3lyp/6-311++g** calculations is composed of thirteen stable conformers. we performed the ab initiomolecular orbital calculations as the starting point to carry out a force field and normal coordinatecalculation on the most stable conformer of non-zwitterionic glycine [conformer (i)]. thecalculations were carr...

— An overview of the ab initio no-core shell model is presented. Recent results for light nuclei obtained with the chiral two-nucleon and three-nucleon interactions are highlighted. Cross section calculations of capture reactions important for astrophysics are discussed. The extension of the ab initio no-core shell model to the description of nuclear reactions by the resonating group method tec...

Geometry optimizations for several spin states of the iron(III)-S-methyl- porphyrin complex, the iron (III)-oxo-S-methyl-porphyrin complex and the respective anions were performed in order to examine models for intermediates in the oxidative cycle of cytochrome P450. The aim of this study was to obtain insights into the ground states of the intermediates of this catalytic cycle and to use the a...

HgWO4 at ambient pressure is characterized using a combination of ab initio calculations, X-ray diffraction and Raman scattering measurements. The effect of low pressure and temperature on the structural stability is analyzed. Extending our ab initio study to the range of higher pressures, a sequence of stable phases up to 30 GPa is proposed.

Luiz Cláudio de Carvalho,1,2,* André Schleife,2,3 Jürgen Furthmüller,1,2 and Friedhelm Bechstedt1,2 1Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, 07743 Jena, Germany 2European Theoretical Spectroscopy Facility (ETSF) 3Condensed Matter and Materials Division, Lawrence Livermore National Laboratory, Livermore, California 94550, USA (Received 18 Sept...

Accurate spin–orbit splitting constants (Av+) for the vibrational levels v+=0–41 of CO+(A 2Π3/2,1/2) have been determined in a rotationally resolved pulsed field ionization photoelectron study. A change in slope is observed in the v+ dependence for Av+ at v+≈19–20. This observation is attributed to perturbation of the CO+(A 2Π) potential by the CO+(B 2Σ+) state. Theoretical Av+ values for CO+(A...

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Ž . We report the results of a systematic Gaussian2 ab initio study of the ROX RsH, CH ; XsF, Cl, Br series. The 3 Ž 298K. calculated standard enthalpies of formation D H provide the following estimates for the previously undetermined f RsCH series; D H sy94.9, y74.0, and y57.0 kJ mol for XsF, Cl, and Br, respectively. The calculated ionization 3 f Ž . potentials IP provide an estimate of 10.24...

Band-integrated oscillator strengths of the CO A1Π− X1Σ+ transition for 0 ≤ v′ ≤ 23 and v′′ = 0− 1 have been calculated from an ab initio dipole transition moment given by highly correlated electronic wave functions. The calculations were carefully optimized to represent the dipole transition moment in the large range of internuclear distances necessary to describe correctly high vibrational le...