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The Coriolis Coupling Effects on the Non-adiabatic Reaction of Cl+H2→H+HCl
Xie Tingxian,Zhang Yan,Han Keli*
Author NameAffiliationE-mail
Xie Tingxian Center for Computational Chemistry and State Key Laboratory of Molecular Reaction DynamicsDalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023  
Zhang Yan Center for Computational Chemistry and State Key Laboratory of Molecular Reaction DynamicsDalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023  
Han Keli* Center for Computational Chemistry and State Key Laboratory of Molecular Reaction DynamicsDalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023 klhan@dicp.ac.cn 
Abstract:
Key words:  Time-independent wave packet, Non-adiabatic reaction, Coriolis coupling
FundProject:
Coriolis耦合对Cl+H2→H+HCl非绝热反应的影响
解廷献,张岩,韩克利*
摘要:
使用含时波包方法,在Capecchi 和 Werner 拟合的非绝热耦合势能面上,研究了Cl处在自旋轨道基态以及自旋轨道激发态时与H2反应的活性,并且讨论了Coriolis耦合的影响.计算了某些角动量时的反应几率.计算结果显示,当Cl原子处在自旋轨道激发态与处在基态的H2的反应活性很小, Coriolis 耦合在这个反应中起了很小的作用.
关键词:  含时波包方法  非绝热反应  Coriolis耦合
DOI:10.1088/1674-0068/17/6/657-659
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