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用神经网络方法拟合的反应体系H+CH4→H2+CH3的一个全域势能 (cited:12)
徐昕, 陈俊, 张东辉*
中国科学院大连化学物理研究所分子反应动力学国家重点实验室和理论与计算化学中心,大连116023
摘要:
利用神经网络方法,基于47783个高精度从头算能量点构建了反应体系H+CH4→H2+CH3的一个全域势能面.通过大量的准经典轨线以及量子散射计算测试了势能面的收敛性质.这个势能面对于拟合过程以及从头算点的数目都已经完全收敛,拟合误差很小且比Shepard插值的势能面计算速度更快,代表了此标志性多原子反应体系最好的势能面.
关键词:  势能面,神经网络,从头算,CH5
DOI:10.1063/1674-0068/27/04/373-379
分类号:
基金项目:
Global Potential Energy Surface for the H+CH4→H2+CH3 Reaction usingNeural Networks (cited: 12)
Xin Xu, Jun Chen, Dong H. Zhang*
State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chem-istry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China
Abstract:
A global potential energy surface (PES) for the H+CH4→H2+CH3 reaction has been con-structed using the neural networks method based on 47783 high level ab initio geometry points. Extensive quasi-classical trajectories and quantum scattering calculations were car-ried out to check the convergence of the PES. This PES, fully converged with respect to the tting procedure and the number of ab initio points, has a very small fitting error, and is much faster on evaluation than the modified Shepard interpolating PES, representing the best available PES for this benchmark polyatomic system.
Key words:  Potential energy surface, Neural networks, Ab inito, CH5
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