A study of the molecular orbital localization into an extended Hartree-Fock approach: Application to the BeH2 ground state

Abstract

In this article, we present a study of the localization and properties of the molecular orbitals (MOs) of polyatomic systems by using a comprehensive version of the G1 model. In this version, the wave function is written as a DODS product of univocally determined spin orbitals (MOs), “projected” on the singlet ground state. A procedure for determining the MOs is given and applied to the BeH2 ground state. Equivalent split shell and localized MOs are found. The Be orbitals are seen to exhibit sp hybridization and the localized valence MOs are found to produce − 13.7 kcal/mol localization energy. Multistructural calculations are carried out and show that the present approach is able to describe localized and well‐oriented bonds whenever the molecule under study presents only a single well‐defined nonresonant chemical structure.