Spin-free wave functions in many-electron perturbation theory. I. Closed-shell systems

✍ Scribed by Tai-Ichi Shibuya; Oktay Sinanoğlu

• Publisher: John Wiley and Sons
• Year: 1973
• Tongue: English
• Weight: 533 KB
• Volume: 7
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560070610

✦ Synopsis

Abstract

The Schrödinger equation of an N‐electron closed‐shell system is reduced to that for the spatial wave function Ψ by the aid of the theory of the symmetric (permutation) group S~N~. The first‐order perturbation equation based on the Hartree–Fock‐SCF model as the zero‐order solution is then solved by decomposing it into a set of soluble 1/2(N/2)[(N/2) + 1] equations for the pair‐correlation (first‐order) spatial wave functions. These spatial functions give the spatial parts of the pair functions in the spin orbital basis formulation, reducing also the number of independent pairs needed in the first order.