Photoelectron Spectra of CCl-2：Ab Initio Calculation and Franck-Condon Analysis
WU Jun1,2
1. Institute of Nonlinear Physics，Department of Mathematics and Physics, Nanjing Institute of Technology, Nanjing 211167，China 2. National Laboratory of Solid State Microstructures, Department of Physics, Nanjing University, Nanjing 210093, China
Abstract：Geometry optimization and harmonic vibrational frequency calculations were performed on the 1A1 state of CCl2 and 2B1 state of CCl-2 at the B3LYP, MP2, CCSD levels. Franck-Condon analysis and spectral simulations were carried out on the photoelectron band of CCl-2 including Duschinsky effects. The simulated spectra obtained are in excellent agreement with the experiment. Note that Duschinsky effect between bending vibration and the symmetric stretch modes should be considered in the CCl2(1A1)-CCl-2(2B1) photodetachment process. By combining ab initio calculations with Franck-Condon analyses, the assignment of spectrum observed is firmly established to the 1A1-2B1 photodetachment process of the CCl-2 radical, and the recommended geometric parameters of which in the literature are confirmed again base on ab initio theory and IFCA process.
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