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- W2891063805 abstract "Abstract To study the O- and Cl-loss dissociations of the ClOO radical, we calculate, under C s or C ∞ v symmetry, the O- and Cl-loss dissociation potential energy curves (PECs) from ten lower-lying states of ClOO at the multiconfigurational second-order perturbation theory (CASPT2) level. To further consider the nonadiabatic process, minimum-energy crossing point (MECP) between potential energy surfaces is optimized at the complete active space self-consistent-field (CASSCF) level. Since the spin-orbital coupling at located 2 2 Π / 1 4 Σ + MECP is calculated being zero, the nonadiabatic process in ClOO dissociations involved in this MECP are forbidden. Based on these results, we predict the O- and Cl-loss dissociation mechanisms of ClOO are direct since the excited states are unbounded. Moreover, we propose a new isomerization mechanism between OClO and ClOO, that is, OClO ( X ∼ 2 B 1 ) → OClO ( A ∼ 2 A 2 ) → ClOO ( 2 2 A ″ ) → ClOO ( X ∼ 2 A ″ ), in which less nonadiabatic processes are involved." @default.
- W2891063805 created "2018-09-27" @default.
- W2891063805 creator A5057098553 @default.
- W2891063805 date "2019-01-01" @default.
- W2891063805 modified "2023-10-12" @default.
- W2891063805 title "Computational study on the O- and Cl-loss dissociations of ClOO" @default.
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- W2891063805 doi "https://doi.org/10.1016/j.chemphys.2018.09.021" @default.
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