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 (cas 15219-34-8) (COBr)2 and summary

Add time:07/27/2019    Source:sciencedirect.com

The structure of OXALYL BROMIDE (cas 15219-34-8) (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˜1Au←X˜1Ag and a˜3Au←X˜1Ag vibronic absorption spectra. Generalization of oxalyl halide structural data for the ground and excited electronic states is presented.

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