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• W2148802254 abstract "We describe a time-dependent wavepacket based method for the calculation of the state-to-state cross sections for the Cl+H2 reaction including all couplings arising from the nonzero spin and electronic orbital angular momenta of the Cl atom. Reactant-product decoupling allows us to use a physically correct basis in both the reactant and the product arrangements. Our calculated results agree well with the experimental results of Yang and co-workers. We also describe a model with two coupled potential energy surfaces, which includes the spin-orbit coupling, which is responsible for the largest non-Born–Oppenheimer effects in the Cl+H2 reaction but neglects the off-diagonal electronically diabatic coupling and all Coriolis couplings due to the electronic spin and orbital angular momenta. The comparison of the results of the full six-state and two-state models with an electronically adiabatic (one-state) description reveals that the latter describes well the reaction out of the ground spin-orbit state, while the two-state model, which is computationally much faster than the full six-state model, describes well the reaction from both the ground and excited spin-orbit states." @default.
• W2148802254 created "2016-06-24" @default.
• W2148802254 creator A5039069280 @default.
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• W2148802254 date "2010-01-21" @default.
• W2148802254 modified "2023-09-26" @default.
• W2148802254 title "Time-dependent wavepacket investigation of state-to-state reactive scattering of Cl with <i>para</i>-H2 including the open-shell character of the Cl atom" @default.
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• W2148802254 doi "https://doi.org/10.1063/1.3290946" @default.
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