Cl-loss and F-loss dissociations in low-lying electronic states of the CF2Cl2+ ion studied using multiconfiguration second-order perturbation theory

Liu T; Li WZ; Li QZ; Zhang HF; Xi HW

Chemical Physics Letters, Vol.485, No.4-6, 290-295, 2010

DOI10.1016/j.cplett.2009.12.071 Export Citation

Cl-loss and F-loss dissociations in low-lying electronic states of the CF2Cl2+ ion studied using multiconfiguration second-order perturbation theory

Liu T, Li WZ, Li QZ, Zhang HF, Xi HW

Complete active space self-consistent field (CASSCF) and multiconfiguration second-order perturbation theory (CASPT2) calculations with an atomic natural orbital (ANO-L) basis were performed for Cl-and F-loss dissociations of the CF2Cl2+ ion in the 1(2)B(2) ((XB2)-B-2), 1(2)A(2), 1(2)B(1), and 1(2)A(1) states. The electronic states of the CF2Cl+ and CFCl2+ ions produced by Cl-loss and F-loss dissociation, respectively, were carefully determined. Our predicted appearance potential values are in good agreement with experimental findings for CF2Cl+ (X(1)A(1)) and CFCl2+ (X(1)A(1)). (C) 2009 Elsevier B.V. All rights reserved.