Ab initio study and spectral simulation of the [formula omitted] photodetachment processe of dichlorocarbene anion

Abstract

Combining ab initio molecular orbital calculations with Franck–Condon analysis to simulate vibrationally resolved photoelectron spectra have been carried out on the CCl2(X̃1A1)←CCl2-(X̃2B1) 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±0.002Å and 102.9±0.3° of the X̃2B1 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.