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- W2095975310 abstract "Abstract In the present work, we mainly study dissociation of the C 2 B 1 , D 2 A 1 , and E 2 B 2 states of the SO 2 + ion using the complete active‐space self‐consistent field (CASSCF) and multiconfiguration second‐order perturbation theory (CASPT2) methods. We first performed CASPT2 potential energy curve (PEC) calculations for S‐ and O‐loss dissociation from the X , A , B , C , D , and E primarily ionization states and many quartet states. For studying S‐loss predissociation of the C , D , and E states by the quartet states to the first, second, and third S‐loss dissociation limits, the CASSCF minimum energy crossing point (MECP) calculations for the doublet/quartet state pairs were performed, and then the CASPT2 energies and CASSCF spin‐orbit couplings were calculated at the MECPs. Our calculations predict eight S‐loss predissociation processes (via MECPs and transition states) for the C , D , and E states and the energetics for these processes are reported. This study indicates that the C and D states can adiabatically dissociate to the first O‐loss dissociation limit. Our calculations (PEC and MECP) predict a predissociation process for the E state to the first O‐loss limit. Our calculations also predict that the E 2 B 2 state could dissociate to the first S‐ and O‐loss limits via the A 2 B 2 ← E 2 B 2 transition. On the basis of the 13 predicted processes, we discussed the S‐ and O‐loss dissociation mechanisms of the C , D , and E states proposed in the previous experimental studies. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010" @default.
- W2095975310 created "2016-06-24" @default.
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- W2095975310 date "2010-11-17" @default.
- W2095975310 modified "2023-10-18" @default.
- W2095975310 title "A CAS study on S-loss and O-loss dissociation mechanisms of the SO2+ ion in the C, D, and E states" @default.
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- W2095975310 doi "https://doi.org/10.1002/jcc.21611" @default.
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