New relativistic effective core potentials for heavy elements

被引：33
|
作者：
Wittborn, C
Wahlgren, U
机构：
[1] Department of Physics, University of Stockholm, S-113 46 Stockholm
来源：
CHEMICAL PHYSICS | 1995年 / 201卷 / 2-3期
关键词：
D O I：
10.1016/0301-0104(95)00265-0
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：
A relativistic ECP based on the AIMP method and with explicit relativistic no-pair operators included in the Hamiltonian is described. Calculated excitation energies of the third row transition metals and spectroscopic constants for the third row transition metal hydrides are presented. The results are compared with relativistic all-electron no-pair results. The agreement between the all-electron and the ECP results is very good.
引用
收藏
页码：357 / 362
页数：6
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