A new global potential energy surface of CaH2 system constructed with neural network method and dynamics studies of the Ca(4s2 1S)+H2 reaction

被引：0
|
作者：
Liu, Fenghua [1 ,2 ]
Chen, Liangliang [1 ]
Zhao, Xumin [3 ]
Zhao, Yanxia [3 ]
机构：
[1] Huzhou Vocat & Tech Coll, Huzhou 313000, Peoples R China
[2] Huzhou Key Lab IoT Intelligent Syst Integrat Techn, Huzhou 313000, Peoples R China
[3] Zhejiang Yuexiu Univ, Shaoxing 312000, Peoples R China
来源：
CHEMICAL PHYSICS | 2024年 / 583卷
关键词：
Potential energy surface; Reaction probability; Integral cross section; Differential cross section; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; STATES; PRODUCT; CURVES; BORON;
D O I：
10.1016/j.chemphys.2024.112312
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A new global potential energy surface (PES) for the ground state of CaH2 system was constructed by using neural network method. This paper provides a comprehensive discussion on the topographical characteristics of the PES and the spectral properties of stationary points. Furthermore, a time-dependent wave packet method was used to perform the dynamics studies on the Ca(4 s2 1S) + H2 reaction based on the newly constructed PES. Some meaningful dynamics results are reported, including reaction probabilities, integral cross sections and differential cross sections. In addition, the reaction mechanism of the Ca(4 s2 1S) + H2 reaction was discussed in detail.
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页数：6
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