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Theoretical Studies of O(1D)+HD (v=0, j=0, 1, 2, 3)→OD(H)+H(D) Reaction
Ya-min Li*, Zhi-min Xie, Qiong Dang
Environmental Engineering and Chemical Department, Dalian Jiaotong University, Dalian 116028, China
Abstract:
The quasi-classical trajectory calculation for the reaction O(1D)+HD is carried out based on the Dobbyn and Knowles potential energy surface. In this work, the reaction cross section and product branching ratio are obtained. The product branching ratio OD/OH was discussed. The calculated results show that the cross-section decreases thoroughly with the increasing of the collision energy from 4.6 kJ/mol to 46.0 kJ/mol. The average branching ratio decrease with the increase of rotational quantum number of reactant HD.
Key words:  Quasi-classical trajectory, Reaction cross section, Branching ratio
FundProject:
Theoretical Studies of O(1D)+HD (v=0, j=0, 1, 2, 3)→OD(H)+H(D) Reaction
李亚民*, 解智敏, 党琼
大连交通大学化学学院,大连116028
摘要:
利用准经典轨线计算方法在DK势能面上对O+HD进行了计算,获得了产物的反应截面和分支比OD/OH. 计算结果表明,当碰撞能由4.6 kJ/mol增加到46.0 kJ/mol时,产物的反应截面随着碰撞能的增加明显减小;产物的平均分支比随着转动量子数的增加逐渐减小.
关键词:  准经典轨线,反应截面,分支比
DOI:10.1088/1674-0068/23/03/310-312
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