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Article Dans Une Revue Journal of Chemical Physics Année : 2020

Full-dimensional quantum mechanical calculations of the reaction probability of the H + CH4 reaction based on a mixed Jacobi and Radau description

Résumé

A full-dimensional time-dependent wavepacket study using mixed polyspherical Jacobi and Radau coordinates for the title reaction has been reported. The non-reactive moi-ety CH 3 has been described using three Radau vectors whereas two Jacobi vectors have been used for the bond breaking/formation process. A potential-optimized discrete variable representation basis has been employed to describe the vibrational coordinates of the reagent CH 4. About one hundred billion basis functions have been necessary to achieve converged results. The reaction probabilities for some initial vibrational states are given. A comparison between the present approach and other methods, including reduced and full dimensional ones, is also presented.
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Dates et versions

hal-02964570 , version 1 (12-10-2020)

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Zhaojun Zhang, Fabien Gatti, Dong H Zhang. Full-dimensional quantum mechanical calculations of the reaction probability of the H + CH4 reaction based on a mixed Jacobi and Radau description. Journal of Chemical Physics, 2020, 152 (20), pp.201101. ⟨10.1063/5.0009721⟩. ⟨hal-02964570⟩
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