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

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 CF 2 Cl 2 + ion in the 12B2 (X2B2), 12A2, 12B1, and 12A1 states. The electronic states of the CF2Cl+ and CF Cl 2 + 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+ (X1A1) and CF Cl 2 + (X1A1).