CALCULATION OF MAGNETIC CIRCULAR DICHROISM SPECTRA WITH TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

被引：20

作者：

Seth, Michael ^{[1
]}

Ziegler, Tom ^{[1
]}

机构：

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

来源：

ADVANCES IN INORGANIC CHEMISTRY: THEORETICAL AND COMPUTATIONAL INORGANIC CHEMISTRY, VOL 62 | 2010年 / 62卷

关键词：

ELECTRONIC-ABSORPTION-SPECTRUM; CHARGE-TRANSFER TRANSITIONS; DEGENERATE GROUND-STATES; ZERO-FIELD SPLITTINGS; OPEN-SHELL MOLECULES; EXCITATION-ENERGIES; EXCITED-STATES; AB-INITIO; OPTICAL-SPECTRA; SULFITE OXIDASE;

D O I：

10.1016/S0898-8838(10)62002-8

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

引用

页码：41 / 109

页数：69

共 174 条

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