Abstract
The non-monotonic behavior of the electron repulsion energy and the inter-electronic distance, as a function of the internuclear separation, in the3Πuexcited state of the hydrogen molecule has been assessed by explicit calculation and analysis of the electron-pair density distribution functions from high level ab initio full configuration interaction wave functions, for both the3Πuand the1Πustates. Additionally, Hund’s rule as applied to these two states has been accounted for in terms of simple electronic shielding effects induced by wave function antisymmetrization.
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