Spin-orbit effects calculated by two-component coupled-cluster methods:: test calculations on AuH, Au2, TlH and Tl2

被引：88

作者：

Lee, HS ^{[1
]}

Han, YK ^{[1
]}

Kim, MC ^{[1
]}

Bae, CB ^{[1
]}

Lee, YS ^{[1
]}

机构：

[1] Korea Adv Inst Sci & Technol, Dept Chem, Taejon 305701, South Korea

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 293卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(98)00760-X

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 have modified the MOLFDIR code by Visscher and coworkers to use one electron integrals of relativistic effective core potentials with spin-orbit operators and two-component molecular spinors for polyatomic molecules. The present methods incorporate spin-orbit interactions from the Hartree-Fock step through the use of two-component molecular spinors confirming Kramers' degeneracy and are particularly useful to estimate spin-orbit effects. Test calculations for the ground states of AuH, Au-2, TIH and TI2, are performed to show that spin-orbit effects vary depending upon the level of theory employed. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：97 / 102

页数：6

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