Parity-violating interaction in H2O2 calculated from density-functional theory

被引：42

作者：

Hennum, AC

Helgaker, T

Klopper, W

机构：

[1] Univ Oslo, Dept Chem, N-0315 Oslo, Norway

[2] Univ Utrecht, Debye Inst, Theoret Chem Grp, NL-3508 TB Utrecht, Netherlands

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 354卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(02)00111-2

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 calculation of parity-violating interactions has been implemented within the framework of nonrelativistic density-functional theory. Different exchange-correlation functionals have been tested for 11102 and are compared with Hartree-Fock and complete-active-space multiconfigurational self-consistent field calculations. At all levels of theory, p-type Gaussian basis functions are found to be important. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：274 / 282

页数：9

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