A concept of charge and valence for ab i
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Karl Jug; Eckhard Fasold; M. S. Gopinathan
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Article
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1989
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John Wiley and Sons
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English
β 782 KB
A modified scheme of a previously developed concept of atomic valence numbers in molecules is presented. The relation to population analysis is demonstrated. The scheme is suitable for ab initio wave functions with extended basis sets. The procedure involved a combination of symmetric orthogonalizat