EXTENSION OF SINDO1 TO TRANSITION-METAL COMPOUNDS

被引：65

作者：

LI, J ^{[1
]}

DEMELLO, PC ^{[1
]}

JUG, K ^{[1
]}

机构：

[1] UNIV HANOVER,KLEINEN FELDE 30,W-3000 HANNOVER 1,GERMANY

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1992年 / 13卷 / 01期

关键词：

D O I：

10.1002/jcc.540130111

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The semiempirical MO method SINDO1, originally suitable for first- and second-row atoms, is extended to transition metals from scandium to zinc. The core Hamiltonian elements in a symmetrically orthogonalized atomic orbital (OAO) basis set are modified and the parameters are optimized to reproduce the experimental geometries, heats of formation, and ionization potentials. An application of the method to a selected number of molecules, as well as a comparison between calculated and experimental data is reported.

引用

页码：85 / 92

页数：8

共 54 条

[1]

AMOS AT, 1964, J CHEM PHYS, V41, P1773

[2] UTILITY OF THE SEMIEMPIRICAL INDO-1 METHOD FOR THE CALCULATION OF THE GEOMETRIES OF 2ND-ROW TRANSITION-METAL SPECIES [J].