A theoretical study on the lonic states and the photoelectron spectra of dichlorodifluoromethane (CF 2Cl 2)
Ab initio calculations are performed to study the molecular equilibrium structure and the harmonic vibrational frequency of the low-lying four ionic states 2B2, 2A2, 2B1, and 2A1 of dichlorodifluoromethane (CF 2Cl 2). The theoretical intensity curve obtained from the Franck-Condon factors is in good agreement with the photoelectron, (PE) spectrum. The results show that the four maxima of the PE spectrum from the lower energy side correspond to the 2B2, 2A2, 2B1, and 2A1 states. Three vibrational progressions are found in the theoretical intensity curve of 2B2. Higher vibrational excitations to the ν4 (ClCCl bending) mode contribute to all progressions and vibrational excitations of the ν1 and ν3 modes also contribute to intensity.