Vibrational effects in the quantum dynamics of the H + D2+ charge transfer reaction

被引:2
作者
Roncero, O. [1 ]
Andrianarijaona, V [2 ,3 ]
Aguado, A. [4 ]
Sanz-Sanz, C. [4 ]
机构
[1] IFF CSIC, Inst Fis Fundamental, C Serrano 123, Madrid 28006, Spain
[2] Pacific Union Coll, Dept Phys, Angwin, CA USA
[3] Southern Adventist Univ, Dept Phys & Engn, Collegedale, TN USA
[4] Univ Autonoma Madrid, Dept Quim Fis Aplicada, Unidad Asociada UAM CSIC, Madrid, Spain
基金
美国国家科学基金会;
关键词
Charge transfer; quantum dynamics; non-adiabatic dynamics; 3-DIMENSIONAL QUANTUM; CHEMICAL-REACTIONS; SURFACE; SYSTEM; COLLISIONS;
D O I
10.1080/00268976.2021.1948125
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
The H + D-2(+)(v = 0,1 and 2) charge transfer reaction is studied using an accurate wave packet method, using recently proposed coupled diabatic potential energy surfaces. The state-to-state cross section is obtained for three different channels: non-reactive charge transfer, reactive charge transfer, and exchange reaction. The three processes proceed via the electronic transition from the first excited to the ground electronic state. The cross section for the three processes increases with the initial vibrational excitation. The non-reactive charge transfer process is the dominant channel, whose branching ratio increases with collision energy, and it compares well with experimental measurements at collision energies around 0.5 eV. For lower energies the experimental cross section is considerably higher, suggesting that it corresponds to higher vibrational excitation of D-2(+) (v) reactants. Further experimental studies of this reaction and isotopic variants are needed, where conditions are controlled to obtain a better analysis of the vibrational effects of the D-2(+) reagents. [GRAPHICS]
引用
收藏
页数:11
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