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Additive overlap populations of atomic orbitals

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Abstract

The additive overlap populations of atomic orbitals ξab= Re(Sab(PS)ba) and Ξab= ξab+ ξba, relating McWeeny’s and Mulliken’s additive populations of AO n Ma = Re(PS)aa with Davidson’s total electron populations na= (SPS)aa, are suggested for a quantum chemical description of the electronic structure of molecules and crystals. The theory is illustrated by an electron population analysis for HCN, N2, F2, and B2H6 molecules.

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Authors and Affiliations

  1. Scientific Research Institute of Chemistry, St. Petersburg University, USA

    S. G. Semenov

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  1. S. G. Semenov
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Additional information

Translated from Zhumal Struktumoi Khimii, Vol. 41, No. 1, pp. 24-33, January–February, 2000.

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Semenov, S.G. Additive overlap populations of atomic orbitals. J Struct Chem 41, 19–27 (2000). https://doi.org/10.1007/BF02684723

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  • DOI: https://doi.org/10.1007/BF02684723

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