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Additive overlap populations of atomic orbitals. / Semenov, S.G.

в: Journal of Structural Chemistry, Том 41, № 1, 01.2000, стр. 19-27.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Semenov, SG 2000, 'Additive overlap populations of atomic orbitals', Journal of Structural Chemistry, Том. 41, № 1, стр. 19-27. https://doi.org/10.1007/BF02684723

APA

Semenov, S. G. (2000). Additive overlap populations of atomic orbitals. Journal of Structural Chemistry, 41(1), 19-27. https://doi.org/10.1007/BF02684723

Vancouver

Semenov SG. Additive overlap populations of atomic orbitals. Journal of Structural Chemistry. 2000 Янв.;41(1):19-27. https://doi.org/10.1007/BF02684723

Author

Semenov, S.G. / Additive overlap populations of atomic orbitals. в: Journal of Structural Chemistry. 2000 ; Том 41, № 1. стр. 19-27.

BibTeX

@article{97f42170f9b147a8983a9ce6f41a8ce7,
title = "Additive overlap populations of atomic orbitals",
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 nMa = 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.",
author = "S.G. Semenov",
year = "2000",
month = jan,
doi = "10.1007/BF02684723",
language = "English",
volume = "41",
pages = "19--27",
journal = "Journal of Structural Chemistry",
issn = "0022-4766",
publisher = "Springer Nature",
number = "1",

}

RIS

TY - JOUR

T1 - Additive overlap populations of atomic orbitals

AU - Semenov, S.G.

PY - 2000/1

Y1 - 2000/1

N2 - 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 nMa = 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.

AB - 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 nMa = 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.

UR - http://www.scopus.com/inward/record.url?scp=0034395041&partnerID=8YFLogxK

U2 - 10.1007/BF02684723

DO - 10.1007/BF02684723

M3 - Article

AN - SCOPUS:0034395041

VL - 41

SP - 19

EP - 27

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 1

ER -

ID: 13349967