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Theoretical study of the H +5 system

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Abstract

Ab initio calculations have been carried out for the ground state of H +5 in order to predict its equilibrium geometry, binding energy, enthalpy of formation, and the features of the H2 · H +3 interaction at large and intermediate intermolecular distances. The extended basis set of Gaussian functions was carefully optimized to describe the various kinds of intermolecular interactions. Electron correlation was accounted for by means of CI calculations. Different from previous studies we find a D 2d equilibrium geometry with D e = 7.4 kcal/mol and ΔH 0300 ≈−8.7 kcal/mol. The potential surface turns out to be extremely shallow in the vicinity of the D 2d structure which results in a great mobility of the central nucleus at room temperature.

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  1. Institut für Physikalische Chemie und Elektrochemie der Universität Karlsruhe, Germany

    Reinhart Ahlrichs

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  1. Reinhart Ahlrichs
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Ahlrichs, R. Theoretical study of the H +5 system. Theoret. Chim. Acta 39, 149–160 (1975). https://doi.org/10.1007/BF00550317

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