Ab initio study and spectral simulation of the photodetachment processe of dichlorocarbene anion

Combining ab initio molecular orbital calculations with Franck–Condon analysis to simulate vibrationally resolved photoelectron spectra have been carried out on the CCl 2 ( X ̃ 1 A 1 ) ← CCl 2 - ( X ̃ 2 B 1 ) detachment process. By using CCSD/6-311+G(2d, p) values, the theoretical spectra obtained are in agreement with the observed one, and, the equilibrium geometry parameters, 1.890 ± 0.002 Å and 102.9 ± 0.3° of the X ̃ 2 B 1 state of CCl2− are acquired, by employing an iterative Franck–Condon (IF–C) analysis procedure. In addition, on different levels of theory, our best calculated electron affinity (EA) is in fair agreement with the experimental value.