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学科主题: 物理化学
题名: Electronically quenching through conical intersections in the OH(A2Σ+) + H2 reaction
作者: Han KL(韩克利)
会议名称: International Symposium on Theoretical and Computational Chemistry–2010:High Performance Computing Simulations
会议日期: 2010-12-05
出版日期: 2010-12-05
会议地点: 中国
通讯作者: 韩克利
部门归属: 十一室
主办者: 中国科学院超级计算中心; 哈尔滨理工大学
摘要: The seams of conical intersection exist between the ground (12A) and the first-excited (22A) electronic potential energy surfaces (PESs) of OH(A2Σ+,X2П) + H2 system. This intersection induces the nonadiabatic quenching of OH(A2Σ+) by H2, D2. We present nonadiabatic quantum dynamics study for OH(A2Σ+) + H2, D2 on new potential energy surfaces. The ab initio calculations of potential energy surfaces are based on MRCI/aug-cc-pVQZ level. A back–propagation neural network (NN) is utilized to fit the potential energy surfaces and nonadiabatic coupling. High degrees of rotational excitation of quenched OH(X2П) products are found in nonreactive quenching channel, and the quenched H2 or D2 products are vibrationally excited up to quantum number v2= 8. The theoretical results of nonadiabatic time-dependent wave-packet calculation are in good agreement with the existing experimental data.
语种: 中文
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/114360
Appears in Collections:中国科学院大连化学物理研究所_会议论文

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Recommended Citation:
Han KL. Electronically quenching through conical intersections in the OH(A2Σ+) + H2 reaction[C]. 见:International Symposium on Theoretical and Computational Chemistry–2010:High Performance Computing Simulations. 中国. 2010-12-05.
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