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...

The paper introduces general considerations on structural properties of aromatic, antiaromatic and non-aromatic conjugated systems in terms of potential energy along bond length alternation and distortion coordinates, taking as examples benzene, cyclobutadiene and cyclooctatetraene. Pentalene, formally derived from cyclooctatetraene by cross linking, is also considered as a typical antiaromatic...

Neste artigo a importância das forças de dispersão para a estabilização de dímeros moleculares fracamente ligados é investigada utilizando-se métodos quânticos ab initio de cálculo, além do tratamento pela Expansão de Multipolos para as forças de longo alcance. O efeito da correlação eletrônica na estrutura molecular e energias de ligação foram avaliados. Atenção é dada para a determinação das ...