Pairwise correlated generalized valence bond model of electronic structure. VII. The b3∑ state of H2

✍ Scribed by Marc R. Nyden; G. A. Petersson

• Publisher: John Wiley and Sons
• Year: 1980
• Tongue: English
• Weight: 337 KB
• Volume: 17
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560170512

✦ Synopsis

Abstract

A modification of the overlap approximation for triplet pair correlation energies is presented. The modification allows the use of either the canonical absolute overlap or the minimum absolute overlap. When applied to the b ^3^∑ state of H~2~, this approximation reproduces the observed correlation energy to within 0.0002 hartree (or ±3%) for all internuclear distances from 1.3 bohr to infinity.