Vibronic spectra, <em>ab initio</em> calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states - Part VI: Oxalyl bromide (COBr)<sub>2</sub> and summary期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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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

Authors:	IA Godunov SI Bokarev NN Yakovlev

Institution:	^a Department of Chemistry, Moscow State University, 119991 Moscow, Russia ^b Institute for Physics, University of Rostock, 18057 Rostock, Germany

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.

Keywords:	Oxalyl bromide Vibronic spectra Internal rotation
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