A local mode picture for H atom reaction with vibrationally excited H2O: a full dimensional state-to-state quantum dynamics investigation

doi:10.1039/c5sc03472h

	A local mode picture for H atom reaction with vibrationally excited H2O: a full dimensional state-to-state quantum dynamics investigation
	Liu, Shu; Zhang, Dong H.
刊名	CHEMICAL SCIENCE
	2016
卷号	7 期号:1 页码:261-265
ISSN号	2041-6520
DOI	10.1039/c5sc03472h
文献子类	Article
英文摘要	A local mode picture was postulated some time ago to explain the negligible OD product excitation from H reacting with D2O in fundamental asymmetrical excitation: the D2O asymmetric stretch state is best thought as a linear combination of local mode stretches with the H atom reacting preferentially with the excited OD bond, but has never been verified. Here we report the first full-dimensional state-to-state study for the title reaction with H2O in the ground and the first symmetric and asymmetric stretching excited states. It is found that symmetric and asymmetric stretching excited states, which vibrate in very different ways in the normal mode picture, behave essentially identically in the reaction. More importantly, our calculations revealed that the reaction produces a small fraction of OH in the v = 1 state, with the population close to the relative reactivity between the ground and vibrationally excited states, and therefore it confirms the local mode picture for H2O in symmetric or asymmetric stretch states when reacting with an H atom.
WOS关键词	BOND-SPECIFIC CHEMISTRY ; POTENTIAL-ENERGY SURFACES ; BIMOLECULAR REACTIONS ; H+HOD REACTION ; CHLORINE ATOM ; SPECIFICITY ; SELECTIVITY ; H+D2O ; EXCITATION ; NETWORKS
WOS研究方向	Chemistry
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000366826900029
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/171546]
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
通讯作者	Zhang, Dong H.
作者单位	Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	Liu, Shu,Zhang, Dong H.. A local mode picture for H atom reaction with vibrationally excited H2O: a full dimensional state-to-state quantum dynamics investigation[J]. CHEMICAL SCIENCE,2016,7(1):261-265.
APA	Liu, Shu,&Zhang, Dong H..(2016).A local mode picture for H atom reaction with vibrationally excited H2O: a full dimensional state-to-state quantum dynamics investigation.CHEMICAL SCIENCE,7(1),261-265.
MLA	Liu, Shu,et al."A local mode picture for H atom reaction with vibrationally excited H2O: a full dimensional state-to-state quantum dynamics investigation".CHEMICAL SCIENCE 7.1(2016):261-265.