Analysis of Ca+(2S) + HD (v0=0, j0=0) → CaH plus /CaD plus plus D/H reaction dynamics using time-dependent wave packet method

被引：4

作者：

Xu, Xiaoxi ^{[1
]}

Yang, Zijiang ^{[1
]}

Buren, Bayaer ^{[2
]}

Chen, Maodu ^{[1
]}

机构：

[1] Dalian Univ Technol, Sch Phys, Key Lab Mat Modificat Laser Electron & Ion Beams, Minist Educ, Dalian 116024, Peoples R China

[2] Shenyang Univ Technol, Sch Sci, Shenyang 110870, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2024年 / 835卷

基金：

中国国家自然科学基金;

关键词：

Time -dependent wave packet method; Adiabatic state-to-state reaction; Isotope effect; TRANSITION-METAL HYDRIDES; DEPENDENT WAVE-PACKET; SCHRODINGER-EQUATION; EXCITATION-FUNCTIONS; STATISTICAL-THEORY; DYNAMICS; ENERGY; HD; ATMOSPHERES; S(D-1)+H-2;

D O I：

10.1016/j.cplett.2023.140997

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：

Using the time-dependent wave packet method on a newly reported potential energy surface, the reaction channels of Ca+(2S) + HD (v0 = 0, j0 = 0) -> CaH+/CaD+ + D/H were investigated in the collision energy range of 2.3 eV and 4.0 eV. Our analysis commenced with an investigation of the integral and differential scattering cross sections, as well as the reaction probabilities for both reaction channels. The results reveal that the CaH+ + D reaction channel plays a primary role which is consistent with experimental results. The complex forming mechanism and direct-abstraction reaction mechanism exist in this reaction process.

引用

页数：8

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