Differential Cross Sections for the H+D2O -> HD+OD Reaction: a Full Dimensional State-to-State Quantum Dynamics Study

doi:10.1063/1674-0068/30/cjcp1608163

	Differential Cross Sections for the H+D2O -> HD+OD Reaction: a Full Dimensional State-to-State Quantum Dynamics Study
	Zhao, Zhi-qiang 1,2,3; Zhang, Dong H.1,2; Liu, Shu 1,2
刊名	CHINESE JOURNAL OF CHEMICAL PHYSICS
	2017-02-01
卷号	30 期号:1 页码:16-24
关键词	State-to-state Differential Cross Section Time-dependent Wave-packet Method
ISSN号	1674-0068
DOI	10.1063/1674-0068/30/cjcp1608163
文献子类	Article
英文摘要	The time-dependent wave-packet method was employed to calculate the first full-dimensional state-to-state differential cross sections (DCS) for the title reaction with D2O in the ground and the first symmetric (100) and asymmetric stretching (001) excited states. The calculated DCSs for these three initial states are strongly backward peaked at low collision energies. With the increase of collision energy, these DCSs become increasingly broader with the peak position shifting gradually to a smaller angle, consistent with the fact that the title reaction is a direct reaction via an abstraction mechanism. It is found that the (100) and (001) states not only have roughly the same integral cross sections, but also have essentially identical DCS, which are very close to that for the ground state at the same total energy of reaction. The reaction produces a small fraction of OD in the v-1 state, with the population close to the relative reactivity between the ground and vibrationally excited states, therefore confirming the experimental result of Zare et al. and the local mode picture [J. Phys. Chem. 97, 2204 (1993)]. Unexpectedly, the stretching excitation reduces the rotation excitation of product HD at the same total energy.
WOS关键词	BOND-SPECIFIC CHEMISTRY ; CENTRIFUGAL SUDDEN APPROXIMATION ; POTENTIAL-ENERGY SURFACES ; DIATOM-DIATOM REACTIONS ; WAVE-PACKET METHOD ; MODE SPECIFICITY ; H-2+OH REACTION ; H+HOD REACTION ; H+H2O ; SCATTERING
WOS研究方向	Physics
语种	英语
出版者	CHINESE PHYSICAL SOC
WOS记录号	WOS:000397206700003
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/169338]
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.; Liu, Shu
作者单位	1.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Zhao, Zhi-qiang,Zhang, Dong H.,Liu, Shu. Differential Cross Sections for the H+D2O -> HD+OD Reaction: a Full Dimensional State-to-State Quantum Dynamics Study[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2017,30(1):16-24.
APA	Zhao, Zhi-qiang,Zhang, Dong H.,&Liu, Shu.(2017).Differential Cross Sections for the H+D2O -> HD+OD Reaction: a Full Dimensional State-to-State Quantum Dynamics Study.CHINESE JOURNAL OF CHEMICAL PHYSICS,30(1),16-24.
MLA	Zhao, Zhi-qiang,et al."Differential Cross Sections for the H+D2O -> HD+OD Reaction: a Full Dimensional State-to-State Quantum Dynamics Study".CHINESE JOURNAL OF CHEMICAL PHYSICS 30.1(2017):16-24.