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A New Analysis of Molecular Orbital Wave Functions Based on Resonance Theory

โœ Scribed by Ikeda, Atsushi; Nakao, Yoshihide; Sato, Hirofumi; Sakaki, Shigeyoshi

Book ID
127334830
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
68 KB
Volume
110
Category
Article
ISSN
1089-5639

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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