Advances in Quantum Chemistry

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

Sándor Fliszár¹; Edouard C. Vauthier²; Vincenzo Barone^3    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 E_k^v = (V_k − V_ne,k^c + V_k^cv)/γ_k^v for the valence region of atom k in a molecule and E_k^ion = (V_ne,k^c − V_k^cv)/γ_k^c for the kth ionic core left after removal of the valence electronic charge, where V_k and V_ne,k^c are, respectively, ...