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Natural spin orbital analysis of diatomic molecular wave functions in terms of generalized diatomic orbitals

✍ Scribed by Klaus Helfrich


Publisher
Springer
Year
1979
Tongue
English
Weight
285 KB
Volume
52
Category
Article
ISSN
1432-2234

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Analysis of molecular orbital wave funct
✍ P. C. Hiberty πŸ“‚ Article πŸ“… 1981 πŸ› John Wiley and Sons 🌐 English βš– 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