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arXiv · 1606.01821

The Electron-pair Density Distribution of the ${^{1,3}\Pi_u}$ Excited States of H$_2$

J. M. Mercero·M. Rodríguez-Mayorga·E. Matito·X. Lopez·J. M. Ugalde
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Abstract

The non-monotonic behavior of the electron repulsion energy and the interelectronic distance, as a function of the internuclear separation, in the $^{3}\Pi_{u}$ excited state of the hydrogen molecule has been assessed by explicitly calculation and analysis of the electron-pair density distribution functions from high level ab initio Full Configuration Interaction wave functions, for both the $^{3}\Pi_{u}$ and the $^{1}\Pi_{u}$ states. Additionally, the 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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J. M. Mercero, M. Rodríguez-Mayorga, E. Matito, X. Lopez, J. M. Ugalde. 2016-06-06. The Electron-pair Density Distribution of the ${^{1,3}\Pi_u}$ Excited States of H$_2$. https://doi.org/10.1139/cjc-2016-0203

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