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• W2052100217 abstract "The selectivity of the alpha C-Cl and beta C-Br bond fissions upon n-->pi(*) excitation of bromoacetyl chloride has been investigated with combined nonadiabatic Rice-Ramsperger-Kassel-Marcus theory and ab initio molecular dynamics calculations, which are based on the potential energy profiles calculated with the complete active space self-consistent field and multireference configuration interaction methods. The Zhu-Nakamura [J. Chem. Phys. 101, 10630 (1994); 102, 7448 (1995)] theory is chosen to calculate the nonadiabatic hopping probability. It is found that nonadiabatic effect plays an important role in determining selective dissociations of the C-Cl and C-Br bonds. The calculated rate constants are close to those from experimentally inferred values, but the branching ratio of the alpha C-Cl and beta C-Br bond fissions is different from the experimental findings. The direct molecular dynamics calculations predict that fission of the C-Cl bond occurs on a time scale of picoseconds and cleavage of the beta C-Br bond proceeds with less probability within the same period. This reveals that the initial relaxation dynamics is probably another important factor that influences the selectivity of the C-Cl and C-Br bond fissions in photodissociation of BrCH(2)COCl at 248 nm." @default.
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• W2052100217 date "2006-11-09" @default.
• W2052100217 modified "2023-09-24" @default.
• W2052100217 title "Combined nonadiabatic transition-state theory and <i>ab initio</i> molecular dynamics study on selectivity of the α and β bond fissions in photodissociation of bromoacetyl chloride" @default.
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• W2052100217 doi "https://doi.org/10.1063/1.2371044" @default.
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