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

摘要

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 ?~(1Au)←X? ~(1Ag) and ?~(3Au)←X? ~(1Ag) vibronic absorption spectra. Generalization of oxalyl halide structural data for the ground and excited electronic states is presented.