Optical Excitation and Absorption Spectra of C 2 v and D 2 d Isomers of CO 4
نویسندگان
چکیده
Recently the CO4 isomer with C2v 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 D2d symmetry. Their spectral difference can be an evidence to distinguish the isomers in experiments.
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تاریخ انتشار 2008