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

I.A Godunov,S.I Bokarev,D.V Maslov,N.N Yakovlev

doi:10.1016/j.jms.2011.07.003

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

I.A Godunov, S.I Bokarev + Show 2 more

https://doi.org/10.1016/j.jms.2011.07.003

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Journal: Journal of Molecular Spectroscopy	Publication Date: Jul 20, 2011
Citations: 2

Affiliation: Lomonosov Moscow State University, University of Rostock

#Lowest Excited Electronic States #Vibronic Spectra + Show 8 more

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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 A ˜ 1 A u ← X ˜ 1 A g and a ˜ 3 A u ← X ˜ 1 A g vibronic absorption spectra. Generalization of oxalyl halide structural data for the ground and excited electronic states is presented.

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