Full configuration-interaction and coupled-cluster calculations of the indirect spin-spin coupling constant of BH

被引：32

作者：

Auer, AA

Gauss, J ^{[1
]}

Pecul, M

机构：

[1] Johannes Gutenberg Univ Mainz, Inst Phys Chem, D-55099 Mainz, Germany

[2] Univ Warsaw, Dept Chem, PL-02093 Warsaw, Poland

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 368卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(02)01825-0

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：

Full configuration-interaction calculations of the indirect spin-spin coupling constant of the BH molecule have been carried out in order to investigate the performance of various coupled-cluster (CC) methods in the treatment of electron-correlation effects, while the corresponding basis set convergence is analyzed in CC singles and doubles calculations. Assuming additivity of correlation and basis set effects, a theoretical estimate of 50.67 Hz is obtained for the (BH)-B-11-H-1 spin-spin coupling constant. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：172 / 176

页数：5

共 34 条

[1] Triple excitation effects in coupled-cluster calculations of indirect spin-spin coupling constants [J].