Abstract
Threshold photoelectron spectroscopy and density functional theory calculations were performed on dichlorodifluoromethane (CF2Cl2) in the photon energy range of 11.70–13.90 eV. Using optimized geometries and vibrational frequencies of the CF2Cl2 neutral and the corresponding cation in the B2B1 and C2A1 states at the ωB97XD/aug-cc-pVTZ level of theory, the Franck-Condon factor simulation was conducted for these two bands. According to the great agreement between experimental and simulated spectra, the observed vibrational progressions of the B2B1 band was reliably assigned, where the 0–0 transition band indicated a precise adiabatic ionization energy (AIE) towards the B2B1 ionic state of 13.150 ± 0.005 eV. The three symmetric vibrational frequencies of B2B1 were determined to be ν1+ = 1170 cm−1, ν2+ = 645 cm−1, and ν4+ = 242 cm−1, respectively. Similarly, the AIE towards the C2A1 ionic state was suggested to be 13.340 eV, based on its plausible Franck-Condon simulation.
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