Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states - Part VI: Oxalyl bromide (COBr)2 and summary |
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| Authors: | I.A. Godunov S.I. Bokarev N.N. Yakovlev |
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| Affiliation: | a Department of Chemistry, Moscow State University, 119991 Moscow, Russia
b Institute for Physics, University of Rostock, 18057 Rostock, Germany |
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| Abstract: | The structure of oxalyl bromide (COBr)2 in the ground and four lowest excited electronic states was theoretically investigated using the CASPT2/cc-pVTZ-DK method. Structural information obtained allowed the reassignment of the  and  vibronic absorption spectra. Generalization of oxalyl halide structural data for the ground and excited electronic states is presented. |
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| Keywords: | Oxalyl bromide Vibronic spectra Internal rotation |
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