Threshold Photoelectron Spectrum of CF2Cl2 in Photon Energy Range of 13.9-15.1 eV
Threshold photoelectron spec-troscopy of dichlorodifluo-romethane(CF2Cl2)has been re-investigated using a combi-nation of photoelectron-pho-toion coincidence measure-ment and density functional theory calculations.For the D2B2 band of threshold pho-toionization spectra in the en-ergy range of 13.9-15.1 eV,a series vibrational peaks were clearly observed.Using the optimized geometries and vibra-tional frequencies of the CF2Cl2 neutral and its cations in the D2B2 ionic state at the M06-2X/aug-cc-pVTZ level of theory,Franck-Condon factor simulations were carried out,and showed perfect agreement with the experimental spectra.Accordingly,the satisfactory vibra-tional assignments for the D2B2 band were achieved,and the adiabatic and vertical ioniza-tion energies to the D2B2 ionic state were determined as 14.125±0.005 eV and 14.355±0.005 eV,respectively.Moreover,vibrational frequencies of the v1+and v3+modes were 1178 cm-1 and 361 cm-1,respectively,as well as the anharmonic parameter for the v3+mode of 3.42 cm-1.
NETL
NSTL
万方数据
