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	Electronically quenching through conical intersections in the OH(A2∑+) + H2 reaction; 反应OH(A2∑+) + H2 通过锥形交叉引起的电子态猝灭
	Han KL(韩克利)
	2010-09-05
会议名称	The XVIII European Conference on Dynamics of Molecular Systems
会议日期	2010-9-05
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
通讯作者	韩克利
中文摘要	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.
会议主办者	葡萄牙 Coimbra 大学
学科主题	物理化学
语种	中文
内容类型	会议论文
源URL	[http://159.226.238.44/handle/321008/114356]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
推荐引用方式 GB/T 7714	Han KL. Electronically quenching through conical intersections in the OH(A2∑+) + H2 reaction, 反应OH(A2∑+) + H2 通过锥形交叉引起的电子态猝灭[C]. 见:The XVIII European Conference on Dynamics of Molecular Systems. 葡萄牙. 2010-9-05.

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