화학공학소재연구정보센터
Chemical Physics Letters, Vol.546, 47-52, 2012
Franck-Condon analysis of the photoelectron spectra of HCCl-: Considering Duschinsky effects
Franck-Condon analysis and spectral simulations were carried out on the HCCl ((X) over tilde (1)A') -> HCCl- ((X) over tilde (2)A '') photo-detachment process. The theoretical spectra obtained by using CCSD/6-311+G(2p,d) values are in agreement with the observed one. Otherwise, the equilibrium geometry parameters, r(CCl) = 1.950 +/- 0.002 angstrom of the (X) over tilde (2)A '' state of HCCl- are derived, by using the spectral simulation and employing an iterative Franck-Condon (IF-C) analysis procedure. Furthermore, through the different methods, our best calculated electron affinity is 1.2106 eV, which is in fair agreement with the experimental value. (C) 2012 Elsevier B.V. All rights reserved.