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Expansion of molecular orbital wave functions into valence bond wave functions. A simplified procedure

โœ Scribed by Hiberty, P. C.; Leforestier, C.

Book ID
120663089
Publisher
American Chemical Society
Year
1978
Tongue
English
Weight
686 KB
Volume
100
Category
Article
ISSN
0002-7863

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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