RELATIVISTIC ALL-ELECTRON AB-INITIO CALCULATIONS ON THE PLATINUM HYDRIDE MOLECULE

被引：22
|
作者：
FLEIG, T
MARIAN, CM
机构：
[1] Institut für Physikalische, Theoretische Chemie der Universität Bonn, D-53115 Bonn
来源：
CHEMICAL PHYSICS LETTERS | 1994年 / 222卷 / 03期
关键词：
D O I：
10.1016/0009-2614(94)00348-3
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：
The results of relativistic self-consistent field, complete active space self-consistent field and multireference configuration interaction calculations for the platinum hydride molecule are presented, using the spin-free no-pair Hamiltonian in a basis set expansion. Spin-orbit interaction effects are taken into account in variational perturbation theory by using a spin-orbit operator derived from no-pair theory for the determination of spin-dependent integrals. Molecular properties are obtained at multireference configuration interaction and spin-orbit corrected levels of calculation and the results are compared to those of numerical Dirac-Hartree-Fock relativistic configuration interaction, and calculations making use of relativistic effective core potentials.
引用
收藏
页码：267 / 273
页数：7
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