✦ LIBER ✦

Spin-free wave functions in many-electron perturbation theory. II. Systems with one nonclosed shell

✍ Scribed by Tai-Ichi Shibuya; Oktay Sinanoğlu

Publisher: John Wiley and Sons
Year: 1973
Tongue: English
Weight: 553 KB
Volume: 7
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560070611

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✦ Synopsis

Abstract

The formulation developed in Paper I for a closed shell system is extended for a system with one nonclosed shell. Roothaan's restricted Hartree–Fock (RHF) open‐shell wave function is taken as the zero‐order solution. The first‐order Schrödinger equation is then solved for the spatial part of the wave function by reducing it to a set of one‐ and two‐electron equations, using the properties of the symmetric group S~N~.

📜 SIMILAR VOLUMES

Spin-free wave functions in many-electro

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

✍ Tai-Ichi Shibuya; Oktay Sinanoğlu 📂 Article 📅 1973 🏛 John Wiley and Sons 🌐 English ⚖ 533 KB

## 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 so