Optical excitation and absorption spectra of C2v and D2d isomers of CO4

被引：3

作者：

Jiang, Chen-Wei ^{[1
]}

Xie, Rui-Hua ^{[1
]}

Li, Fu-Li ^{[1
]}

机构：

[1] Xi An Jiao Tong Univ, Dept Appl Phys, Xian 710049, Peoples R China

来源：

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES | 2008年 / 63卷 / 3-4期

基金：

中国国家自然科学基金;

关键词：

CO4; vibrational frequencies; optical excitation; absorption spectra;

D O I：

10.1515/zna-2008-3-409

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：

Recently the CO4 isomer with C-2v symmetry has been detected in an experiment [C. S. Jamieson et al., Chem. Phys. Lett. 440, 105 (2007)]. To further characterize this isomer, we report its optical excitation and absorption spectra calculated by the time-dependent density functional theory. Its rich spectral features are compared with those of another stable isomer having D-2d symmetry. Their spectral difference can be an evidence to distinguish the isomers in experiments.

引用

页码：170 / 174

页数：5

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