Ab initio investigation of the vibrational structure of absorption and emission spectra of FCO

Abstract

Results of an ab initio study of the vibrational structure of several electronic spectral systems of FCO are presented. An interpretation of hitherto recorded spectra, as well as a prediction of features of yet unobserved electronic transitions is given. The absorption spectra observed in the uv spectral region are ascribed to the transitions involving the first excited states of 2A′ and 2A″ character. The emission spectrum obtained by Toby and Toby [J. Phys. Chem. 85, 4071 (1981)] is assigned to the transition X 2A′ ← 2 2A″. Reassignment of some observed vibrational bands is proposed. © 1994 American Institute of Physics 3981.