Relativistic all-electron ab initio calculations of CsHg potential energy curves including spin-orbit effects

被引：8

作者：

Polly, R

Gruber, D

Windholz, L

Gleichmann, MM

Hess, BA

机构：

[1] Graz Tech Univ, Inst Expt Phys, A-8010 Graz, Austria

[2] Univ Bonn, Inst Phys & Theoret Chem, D-53115 Bonn, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 1998年 / 109卷 / 21期

关键词：

D O I：

10.1063/1.476514

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：

We report a relativistic all electron ab initio calculation of the ground and excited state potential energy curves of the CsHg molecule along with a determination of the spectroscopic parameters. Spin-orbit and kinematical relativistic effects were taken into account using the Douglas-Kroll-transformed no-pair Hamiltonian. (C) 1998 American Institute of Physics. [S0021-9606(98)00745-4].

引用

页码：9463 / 9472

页数：10

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