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首页> 外文期刊>The Journal of Chemical Physics >The interaction of MnH (X ~(7+)) with He: Ab initio potential energy surface and bound states
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The interaction of MnH (X ~(7+)) with He: Ab initio potential energy surface and bound states

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摘要

The potential energy surface of the ground state of the He-MnH (X 7 +) van der Waals complex is presented. Within the supermolecular approach of intermolecular energy calculations, a grid of ab initio points was computed at the multireference configuration interaction level using the aug-cc-pVQZ basis set for helium and hydrogen and the relativistic aug-cc-pVQZ-DK basis set for manganese. The potential energy surface was then fitted to a global analytical form which main features are discussed. As a first application of this potential energy surface, we present accurate calculations of bound energy levels of the H3 e-MnH and H4 e-MnH complexes.

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