Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9578446 | Chemical Physics Letters | 2005 | 9 Pages |
Abstract
Geometries, frequencies, and energies of the 12B1, 12A2, 12B2, 22B1, 12A1, 22B2, and 32B1 states of C6H5Cl+ and potential energy curves (PECs) for Cl-loss dissociations in the 12B1, 12A2, 12B2, and 12A1 states were calculated by using the CASPT2//CASSCF methods in conjunction with an ANO basis. The CASPT2//CASSCF adiabatic excitation energies and CASPT2 relative energies for the seven states are in good agreement with experiment. The CASPT2//CASSCF PEC calculations predict the 12A2 state to correlate with C6H5+(13B1)+Cl and show importance of using multiconfiguration-based methods. The B3LYP calculations were performed for 12B1, 12A2, 12B2, and 12A1, but the PEC calculations for 12A2 were not successful.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Wen-Zuo Li, Ming-Bao Huang,