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学科主题物理化学
Electronically quenching through conical intersections in the OH(A2∑+) + H2 reaction
Han KL(韩克利)
会议名称The XVIII European Conference on Dynamics of Molecular Systems
会议日期2010-9-05
2010-09-05
会议地点葡萄牙
其他题名反应OH(A2∑+) + H2 通过锥形交叉引起的电子态猝灭
页码68/2
部门归属十一室
主办者葡萄牙 Coimbra 大学
英文摘要The seams of conical intersection exist between the ground (12A’) and the first-excited(22A’)electronic potential energy surfaces (PESs) of OH(A2∑+), X2∏)+H2 system. This ntersection induces the nonadiabatic quenching of OH(A2∑+) by H2, D2. We present nonadiabatic quantum dynamics study for OH(A2∑+) + H2, D2 on new potential energy urfaces. The ab initio calculations of potential energy surfaces are based on MRCI/aug-cc-pVQZ level. A backpropagation neural network (NN) is utilized to fit the potential energy urfaces and nadiabatic coupling. High degrees of rotational excitation of quenched OH(X2∏) products are found in nonreactive quenching channel, and the quenched H2 or D2 products are vibrationally excited up to quantum number v’2 = 8. The theoretical esults of nonadiabatic time-dependent wave-packet calculation are in good agreement with the existing experimental data.
语种中文
文献类型会议论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/114356
专题中国科学院大连化学物理研究所
通讯作者Han KL(韩克利)
推荐引用方式
GB/T 7714
Han KL. Electronically quenching through conical intersections in the OH(A2∑+) + H2 reaction[C],2010:68/2.
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