Geometry optimizations in the zero order regular approximation for relativistic effects

被引：2229

作者：

van Lenthe, E ^{[1
]}

Ehlers, A ^{[1
]}

Baerends, EJ ^{[1
]}

机构：

[1] Free Univ Amsterdam, Scheikundig Lab, Afdeling Theoret Chem, NL-1081 HV Amsterdam, Netherlands

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 110卷 / 18期

关键词：

D O I：

10.1063/1.478813

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：

Analytical expressions are derived for the evaluation of energy gradients in the zeroth order regular approximation (ZORA) to the Dirac equation. The electrostatic shift approximation is used to avoid gauge dependence problems. Comparison is made to the quasirelativistic Pauli method, the limitations of which are highlighted. The structures and first metal-carbonyl bond dissociation energies for the transition metal complexes W(CO)(6), Os(CO)(5), and Pt(CO)(4) are calculated, and basis set effects are investigated. (C) 1999 American Institute of Physics. [S0021-9606(99)30317-2].

引用

页码：8943 / 8953

页数：11

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