A new global potential energy surface of the ground state of SiH_(2)^(+)(X^(2)A_(1))system and dynamics calculations of the Si^(+)+H_(2)(v_(0)=2,j_(0)=0)→SiH^(+)+H reaction  

作　　者：Yong Zhang Xiugang Guo Haigang Yang 张勇;郭秀刚;杨海刚(Department of Physics,Tonghua Normal University,Tonghua 134002,China;Weifang University of Science and Technology,Shouguang 262700 China)

机构地区：[1]Department of Physics,Tonghua Normal University,Tonghua 134002,China [2]Weifang University of Science and Technology,Shouguang 262700 China

出　　处：《Chinese Physics B》2022年第11期297-302,共6页中国物理B（英文版）

基　　金：supported by Key Projects of Science and Technology in the 13th Five Year Plan of Jilin Provincial Department of Education,China(Grant No.JJKH20200482KJ)。

摘　　要：A global potential energy surface(PES)of the ground state of SiH_(2)^(+) system is built by using neural network method based on 18223 ab initio points.The topographic properties of PES are presented and compared with previous theoretical and experimental studies.The results indicate that the spectroscopic parameters obtained from the new PES are in good agreement with the experimental data.In order to further verify the validity of the new PES,a test dynamics calculation of the Si^(+)+H_(2)(v_(0)=2,j_(0)=0)→H+SiH^(+)reaction has been carried out by using the time-dependent wave packet method.The integral cross sections and rate constants are computed for the title reaction.The reasonable dynamical behavior indicates that the newly constructed PES is suitable for relevant dynamics investigations.

关 键 词：potential energy surface integral cross section rate constant time-dependent wave packet 

分 类 号：O469[理学—凝聚态物理]