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 summaryстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация: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 A˜Au←X˜Ag and a˜Au←X˜Ag vibronic absorption spectra. Generalization of oxalyl halide structural data for the ground and excited electronic states is presented.