Shellwise virial scaling: Approximation for atomic hole states

✍ Scribed by J. Katriel; E. R. Davidson

• Book ID: 104580054
• Publisher: John Wiley and Sons
• Year: 1980
• Tongue: English
• Weight: 320 KB
• Volume: 18
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560180412

✦ Synopsis

Abstract

A partitioning of the kinetic and potential energies of atoms within the SCF framework into shell components is proposed. It is demonstrated that this partitioning nearly satisfies a shellwise viral theorem for SCF wave functions. This property is used in order to generate approximate relaxed wave functions for atomic hole states by scaling each shell of the frozen description of the hole in terms of the neutral‐atom ground‐state orbitals. Very good estimates of ΔSCF relaxation energies and reasonable estimates of the overlap integrals between the frozen and relaxed hole wave functions are obtained.