The electron-pair density distribution of the 1,3Πu excited states of H2
The non-monotonic behavior of the electron repulsion energy and the inter-electronic distance, as a function of the internuclear separation, in the 3πu excited 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 the 3πu and the 1πu states. 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 ; This research has been funded by Euskal Herriko Unibertsitatea (the Univer- sity of the Basque Country), Eusko Jaurlaritza (the Basque Government) and the Spanish Office of Science and Technology (MINECO CTQ2014-52525-P)
