Relativistic calculations on the ground and excited states of AgH and AuH in cylindrical harmonic confinement

被引：9

作者：

Lo, John M. H. ^{[1
]}

Klobukowski, Mariusz ^{[1
]}

机构：

[1] Univ Alberta, Dept Chem, Edmonton, AB T6G 2G2, Canada

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2007年 / 118卷 / 03期

关键词：

spin-orbit effects; silver hydride; gold hydride; confinement effects;

D O I：

10.1007/s00214-007-0349-8

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 relativistic ground and low-lying excited state potential energy curves of AgH and AuH in the presence of a cylindrical harmonic confining potential were calculated using the multi-state multi-reference perturbation theory with the spin-free no-pair Hamiltonian obtained via the third-order Douglas-Kroll transformation, incorporated with the full two-electron Breit-Pauli spin-orbit operator. The spectroscopic parameters were obtained for both the scalar- and quasi-relativistic potentials. The spin-orbit coupling constants were calculated for several strengths of the confining potential, and the effects of the applied potential on the coupling constants were analyzed using configuration interaction.

引用

页码：607 / 622

页数：16

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