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用神经网络方法拟合的反应体系H＋CH4←→H2＋CH3的一个全域势能面
  • ISSN号：1674-0068
  • 期刊名称：《化学物理学报》
  • 分类：O[理学]
  • 作者机构：[1]中国科学院大连化学物理研究所分子反应动力国家重点实验室和理论与计算化学中心,大连116023
  • 相关基金：V. ACKNOWLEDGEMENTS This work was supported by the National Natural Science Foundation of China （No.90921014）, the Chinese Academy of Sciences, and the Ministry of Science and Technology of China （No.2013CB834601）.
作者： 徐昕[1], 陈俊[1], 张东格[1]
关键词： 势能面, 神经网络, 从头算, CH5, Potential energy surface, Neural networks, Ab inito, CH5
中文摘要：

利用神经网络力法，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．通过大最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，拟合误差很小县比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．

英文摘要：

A globla potential energy surface （PES） for the H＋CH4←→H2＋CH3 reaction has been constructed using the neural networks method based on 47783 high level ab initio geometry points. Extensive quasi-classical trajectories and quantum scattering calculations were carried out to check the convergence of the PES. This PES, fully converged with respect to the fitting 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.

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期刊信息
  • 《化学物理学报》
  • 中国科技核心期刊
  • 主管单位:中国科协
  • 主办单位:中国物理学会
  • 主编：杨学明
  • 地址：合肥中国科学技术大学
  • 邮编：230026
  • 邮箱：cjcp@ustc.edu.cn
  • 电话：0551-3601122
  • 国际标准刊号：ISSN：1674-0068
  • 国内统一刊号：ISSN：34-1295/O6
  • 邮发代号:26-62
  • 获奖情况:
  • 1998年获安徽省优秀科技期刊一等奖
  • 国内外数据库收录:
  • 俄罗斯文摘杂志,美国化学文摘（网络版）,荷兰文摘与引文数据库,美国科学引文索引（扩展库）,英国科学文摘数据库,日本日本科学技术振兴机构数据库,中国中国科技核心期刊,中国北大核心期刊（2004版）,英国英国皇家化学学会文摘,中国北大核心期刊（2000版）
  • 被引量:4282