Time-dependent wavepacket investigation of state-to-state reactive scattering of Cl with para-H-2 including the open-shell character of the Cl atom

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2010

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Abstract

We describe a time-dependent wavepacket based method for the calculation of the state-to-state cross sections for the Cl+H-2 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+H-2 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.

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Sun,Zhigang;Zhang,Dong H.;Alexander,Millard H.. 2010. Time-dependent wavepacket investigation of state-to-state reactive scattering of Cl with para-H-2 including the open-shell character of the Cl atom. Journal of Chemical Physics 132(3): 34308-34308.

Published Version (Please cite this version)

10.1063/1.3290946

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Sun, Z, DH Zhang and MH Alexander (2010). Time-dependent wavepacket investigation of state-to-state reactive scattering of Cl with para-H-2 including the open-shell character of the Cl atom. 10.1063/1.3290946 Retrieved from https://hdl.handle.net/10161/3305.

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