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Optical Excitation and Absorption Spectra of C

2v

and D

2d

Isomers of CO

4

Chen-Wei Jiang, Rui-Hua Xie, and Fu-Li Li

Department of Applied Physics, Xi’an Jiaotong University, Xi’an 710049, China Reprint requests to F.-L. L.; E-mail: flli@mail.xjtu.edu.cn

Z. Naturforsch.63a,170 – 174 (2008); received September 29, 2007

Recently the CO4isomer withC2vsymmetry 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 havingD2dsymmetry. Their spec- tral difference can be an evidence to distinguish the isomers in experiments.

Key words:CO4; Vibrational Frequencies; Optical Excitation; Absorption Spectra.

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