A gauge-origin independent expression for the Verdet constant within the time-dependent density functional theory

被引：16

作者：

Banerjee, A

Autschbach, J

Ziegler, T

机构：

[1] Univ Calgary, Dept Chem, Calgary, AB T2N 1N4, Canada

[2] SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2005年 / 101卷 / 05期

关键词：

Verdet constant; time-dependent density functional theory; response theory; magneto-optical rotation;

D O I：

10.1002/qua.20313

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 analytical expression for the Verdet constant of magneto-optical rotation is presented within the time-dependent density functional theory formalism. Use has been made of gauge, including atomic orbitals, to circumvent the problem of gauge dependence often associated with the calculation of magnetic properties. (C) 2004 Wiley Periodicals, Inc.

引用

页码：572 / 578

页数：7

共 23 条

[1] MAGNETIC OPTICAL-ROTATION IN H-2 AND D2 [J].