Subject Area物理化学
Electronically quenching through conical intersections in the OH(A2∑+) + H2 reaction
Han KL(韩克利)
Conference NameThe XVIII European Conference on Dynamics of Molecular Systems
Conference Date2010-9-05
Conference Place葡萄牙
Alternative Title反应OH(A2∑+) + H2 通过锥形交叉引起的电子态猝灭
Funding Organization葡萄牙 Coimbra 大学
AbstractThe 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.
Document Type会议论文
Corresponding AuthorHan KL(韩克利)
Recommended Citation
GB/T 7714
Han KL. Electronically quenching through conical intersections in the OH(A2∑+) + H2 reaction[C],2010:68/2.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[韩克利]'s Articles
Baidu academic
Similar articles in Baidu academic
[韩克利]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[韩克利]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.