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5. Rate Coefficients of the H + CH4 → H2 + CH3 Reaction from Ring Polymer Molecular Dynamics on PIP-NN

Rate Coefficients of the H + CH4 → H2 + CH3 Reaction from Ring Polymer Molecular Dynamics on PIP-NN

来源 :第14届全国化学动力学会议 | 被引量 : 0次 | 上传用户：szh_ty

【摘 要】

：

The ring polymer molecular dynamics (RPMD) calculations are performed to calculate rate constants for the title reaction on the recently constructed potential energy surface based on permutation invar

【作 者】

：

Qingyong Meng Jun Chen Dong H. Zhang 

【机 构】

：

State Key Laboratory of Molecular Reaction Dynamics,Dalian Institute of Chemical Physics,Chinese Aca

【出 处】

：

第14届全国化学动力学会议

【发表日期】

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2015年7期

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论文部分内容阅读

The ring polymer molecular dynamics (RPMD) calculations are performed to calculate rate constants for the title reaction on the recently constructed potential energy surface based on permutation invariant polynomial (PIP) neural-network (NN) fitting (J.Chem.Phys.,142 (2015),204302).

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