INCLUSION OF 3D ORBITALS IN CALCULATIONS INVOLVING SECOND ROW ATOMS

被引：78

作者：

LEVISON, KA

PERKINS, PG

机构：

[1] Department of Inorganic Chemistry, University of Newcastle-Upon-Tyne

[2] Department of Pure and Applied Chemistry, University of Strathclyde

来源：

THEORETICA CHIMICA ACTA | 1969年 / 14卷 / 03期

关键词：

D O I：

10.1007/BF00527278

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Valence-state ionisation potentials, IΜ, and non-empirical one-centre electron repulsion integrals are evaluated for the separate 3 s, 3 p and 3 d orbitals of Na, Mg, Al, Si, P, S, and Cl. These parameters are for use in the application of the CNDO SCMO method to molecules containing second row atoms. © 1969 Springer-Verlag.

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页码：206 / &

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