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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
