期刊
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
卷 10, 期 4, 页码 471-482出版社
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S021963361100658X
关键词
Bond multiplicity; bond covalency; bond ionicity; atomic valency
A new bond multiplicity measure based on the Wiberg-type bond covalency index and the atomic charge from population analysis is presented. Heuristically derived formulas allow one to evaluate the character of the chemical bond, especially its ionicity degree. Numerical results at RHF/ROHF theory level demonstrate that full multiplicities of typical chemical bonds are close to formal orders and their basis set dependence is inconsiderable, especially for highly polarized chemical bonds.
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