Rate Coefficients of Roaming Reaction H+MgH Using Ring Polymer Molecular Dynamics |
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| Authors: | Hui Yang Wen-bin Fan Jun-hua Fang Jianing Song Yongle Li |
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| Institution: | Department of Physics,International Center for Quantum and Molecular Structures,and Shanghai Key Laboratory of High Temperature Superconductors,Shanghai University,Shanghai 200444,China;Department of Chemistry,Shanghai University,Shanghai 200444,China;Department of Physics,International Center for Quantum and Molecular Structures,and Shanghai Key Laboratory of High Temperature Superconductors,Shanghai University,Shanghai 200444,China;Devision of Chemistry and Chemical Engineering,California Institute of Technology,Pasadena 91125,USA |
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| Abstract: | The ring-polymer molecular dynamics (RPMD) was used to calculate the thermal rate coefficients of the multi-channel roaming reaction H+MgH→Mg+H2. Two reaction channels, tight and roaming, are explicitly considered. This is a pioneering attempt of exerting RPMD method to multi-channel reactions. With the help of a newly developed optimization-interpolation protocol for preparing the initial structures and adaptive protocol for choosing the force constants, we have successfully obtained the thermal rate coefficients. The results are consistent with those from other theoretical methods, such as variational transition state theory and quantum dynamics. Especially, RPMD results exhibit negative temperature dependence, which is similar to the results from variational transition state theory but different from the ones from ground state quantum dynamics calculations. |
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| Keywords: | Ring-polymer molecular dynamics Semiclassical dynamics Multi-channel reaction Roaming reaction Reaction rate coefficient |
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