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Advances in Quantum Chemistry by Per-Olov Lowdin, Vincenzo Barone, Alessandro Lami, Erkki J. Brandas, Michael C. Zerner, John R. Sabin

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Core and valence electrons in atom-by-atom descriptions of molecules

Sándor Fliszár1; Edouard C. Vauthier2; Vincenzo Barone3    1 Département de Chimie. Universiié de Montréal, CP 6128 Succ. Centre-ville, Montréal, Québec, H3C 3J7 Canada.2 Institut de Topologie et de Dynamique des Systémes, 1, rue de la Brosse, Paris, France.3 Dipartimento di Chimica, Università di Napoli ‘Federico II, via Mezzocannone 4. Napoli, Italia 1-80134

Abstract

The core-valence electron partitioning in molecules is adequately described by the energy formulas Ekv = (Vk − Vne,kc + Vkcv)/γkv for the valence region of atom k in a molecule and Ekion = (Vne,kc − Vkcv)/γkc for the kth ionic core left after removal of the valence electronic charge, where Vk and Vne,kc are, respectively, ...

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