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World Scientific Publishing, Journal of Theoretical and Computational Chemistry, 04(10), p. 471-482

DOI: 10.1142/s021963361100658x

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Probing the interplay between multiplicity and ionicity of the chemical bond

Journal article published in 2011 by Dariusz Wojciech Szczepanik ORCID, Janusz Mrozek
This paper is available in a repository.
This paper is available in a repository.

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Abstract

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.