C^(+)+H_(2)反应的动力学研究:基于一个新构建的势能面  

Dynamics of C^(+)+H_(2) reaction based on a new potential energy surface

作　　者：李文涛 袁美玲 王杰敏[1] Li Wen-Tao;Yuan Mei-Ling;Wang Jie-Min(College of Physics and Electronic Information,Luoyang Normal University,Luoyang 471934,China;College of General Education,Weifang University of Science and Technology,Shouguang 262700,China;School of Artificial Intelligence,Zaozhuang University,Zaozhuang 277160,China)

机构地区：[1]洛阳师范学院物理与电子信息学院,洛阳471934 [2]潍坊科技学院通识学院,寿光262700 [3]枣庄学院人工智能学院,枣庄277160

出　　处：《物理学报》2022年第9期105-111,共7页Acta Physica Sinica

基　　金：山东省自然科学基金(批准号:ZR2021MA076)资助的课题。

摘　　要：米用一种明显依赖于电子-电子距离的多参考组态相互作用方法,结合ACVQZ基组进行了CH_(2)^(+)体系的从头算计算.采用置换不变多项式神经网络方法对从头算得到的18222个单点能进行了拟合.此外,将势能面的特征与可得到的实验结果和理论结果进行了比较.结果表明新构建的势能面比以往的势能面更加精确.基于新构建的势能面,采用准经典轨线方法进行了C^(+)+H_(2)反应的动力学计算,报道了积分截面和微分截面等动力学信息,并与之前的理论结果进行了比较.动力学结果表明在反应过程中插入反应机理占据主导地位.The multi-reference interaction method is explicitly dependent on the electron-electron distance,and ACVQZ basis set is used in the ab initio calculation.The potential energy surface(PES)is fitted by using the permutation invariant polynomial neural network method based on 18222 ab initio points.In addition,the topographical features of the PES are compared with available theoretical and experimental data.The results indicate that the present PES is more accurate and can be applied to any type of dynamic study.In order to validate the PES,the dynamic study of the C^(+)+H_(2)→H+CH;reaction is carried out by using the quasiclassical trajectory method in a collision energy range of 0.4-1.0 eV.The integral cross sections and differential cross sections are calculated and compared with previous theoretical studies.For the integral cross section,the present results are,in general,in good agreement with previous theoretical studies,both of which increase with collision energy increasing.The forward and backward symmetric differential cross sections indicate that the"complex-forming"mechanism plays a dominant role in the reaction.

关 键 词：CH 体系 势能面 积分截面 微分截面 

分 类 号：O643.1[理学—物理化学] O641.1[理学—化学]