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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 ...

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The vapour produced upon mild heating of hexa-tert-butyldisilane (superdisilane) has been studied by gas electron diffraction and ab initio molecular orbital calculations; the disilane is not observed in the vapour, and the observed radical structure is not the lowest energy structure predicted ab initio.