The Vibrational Spectra of VinylPhosphine Revisited: Infrared and Theoretical Studies from CCSD(T) and DFT Anharmonic Potential

Didier Bégué (1) , Abdessamad Benidar (2) , Claude Pouchan (1)

1 IPREM - Institut pluridisciplinaire de recherche sur l'environnement et les matériaux
2 IPR - Institut de Physique de Rennes

On the grounds of CCSD(T) and DFT anharmonic potential and the use of a variational method, the vibrational spectra of vinylphosphine and one of its isopotomer are calculated and the IR spectra in the gas phase revisited between 600 and 6300 cm−1. The agreement between calculated and observed frequencies is fairly good for all fundamentals. These joint experimental and theoretical analyses allow us to assign (very) weak combinations and overtones bands observed in the regions revisited.

Didier Bégué, Abdessamad Benidar, Claude Pouchan. The Vibrational Spectra of VinylPhosphine Revisited: Infrared and Theoretical Studies from CCSD(T) and DFT Anharmonic Potential. Chemical Physics Letters, 2006, 430 (1-3), pp.215-220. ⟨10.1016/j.cplett.2006.08.129⟩. ⟨hal-00653453⟩