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An analysis of VB structures in MO wave functions I

โœ Scribed by Izumi Maki; Kazuo Kitaura; Kichisuke Nishimoto

Book ID
105085213
Publisher
Springer
Year
1994
Tongue
English
Weight
733 KB
Volume
89
Category
Article
ISSN
1432-2234

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๐Ÿ“œ SIMILAR VOLUMES

Analysis of molecular orbital wave funct
Analysis of molecular orbital wave functions in terms of valence bond functions for molecular fragments. I. Theory
โœ P. C. Hiberty ๐Ÿ“‚ Article ๐Ÿ“… 1981 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 544 KB

## Abstract A method of expansion of molecular orbital wave functions into valence bond (VB) functions is extended to molecular fragments. The wave function is projected onto a basis of mixed determinants, involving molecular orbitals as well as fragment atomic orbitals, and is further expressed as