Ab initio study and spectral simulation of the (X)over-tilde(1)A(1) <- (X)over-tilde(2)B(1) photodetachment processe of dichlorocarbene anion

作者：Zhang Jin^*; Wang Gan; Zheng Qinghua; Ma Jianguo

来源：Chemical Physics Letters, 2013, 583: 28-33.

DOI：10.1016/j.cplett.2013.08.008

Combining ab initio molecular orbital calculations with Franck-Condon analysis to simulate vibrationally resolved photoelectron spectra have been carried out on the CCl2((X) over tilde (1)A(1)) <- CCl2-((X) over tilde B-2(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 angstrom and 102.9 +/- 0.3 degrees of the (X) over tilde B-2(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.

• 出版日期2013-9-17
• 单位淮南师范学院