Abstract
The population analysis based on occupation numbers, originally proposed by Davidson, is briefly reviewed. A new way is proposed to determine modified AOs and to characterize hypervalent contributions. This is discussed in application to the molecules NSF, NSF3, SF6, OPCl, OPCl2, O2PCl, SO2, ClO −4 . It is the main objective of this work to investigate the connection between shared electron numbers σ — considered as a measure of covalent bond strength — and bond energies, σ is found to be a reliable measure of bond energies.
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Ehrhardt, C., Ahlrichs, R. Population analysis based on occupation numbers II. Relationship between shared electron numbers and bond energies and characterization of hypervalent contributions. Theoret. Chim. Acta 68, 231–245 (1985). https://doi.org/10.1007/BF00526774
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DOI: https://doi.org/10.1007/BF00526774