VALENCE-BOND CALCULATIONS ON ZNO AND HGO USING INTEGRALS COMPUTED THROUGH THE SEMIEMPIRICAL AM1 METHOD

被引：3

作者：

SOLA, M

BALCELLS, M

DURAN, M

LLEDOS, A

BERTRAN, J

机构：

[1] UNIV GIRONA,DEPT QUIM,E-17071 GIRONA,SPAIN

[2] ETS ENGINYERS IND AGRON,DEPT PROD VEGETAL,E-25006 LLEIDA,SPAIN

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1992年 / 44卷 / 05期

关键词：

D O I：

10.1002/qua.560440516

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-bond calculations have been carried out on ZnO and HgO using a basis set of Slater-type atomic orbitals and the one- and two-electron integrals as computed in the semiempirical AM1 molecular orbital method. The zero differential overlap approximation has been used to calculate integrals between atomic orbital Slater determinants using the rules for matrix elements between determinants formed by orthogonal orbitals. Diabatic and adiabatic curves have been analyzed for the two systems, and results compared with molecular orbital AM1 results.

引用

页码：887 / 895

页数：9

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