State-to-State Mode Specificity: Energy Sequestration and Flow Gated by Transition State

doi:10.1021/jacs.5b11404

	State-to-State Mode Specificity: Energy Sequestration and Flow Gated by Transition State
	Zhao, Bin 3; Sun, Zhigang 1,2; Guo, Hua 3
刊名	JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
	2015-12-23
卷号	137 期号:50 页码:15964-15970
ISSN号	0002-7863
DOI	10.1021/jacs.5b11404
文献子类	Article
英文摘要	Energy flow and sequestration at the state-to-state level are investigated for a prototypical four-atom reaction, H-2 + OH -> H + H2O, using a transition-state wave packet (TSWP) method. The product state distribution is found to depend strongly on the reactant vibrational excitation, indicating mode specificity at the state-to-state level. From a local-mode perspective, it is shown that the vibrational excitation of the H2O product derives from two different sources, one attributable to the energy flow along the reaction coordinate into the newly formed OH bond and the other due to the sequestration of the vibrational energy in the OH spectator moiety during the reaction. The analysis provided a unified interpretation of some seemingly contradicting experimental observations. It is further shown that the transfer of vibrational energy from the OH reactant to H2O product is gated by the transition state, accomplished. coherently by multiple TSWPs with the corresponding OH vibrational excitation.
WOS关键词	CONTROLLING BIMOLECULAR REACTIONS ; BOND-SPECIFIC CHEMISTRY ; RATE CONSTANTS ; CHEMICAL-REACTIONS ; QUANTUM DYNAMICS ; 4-ATOM REACTION ; 6 DIMENSIONS ; SURFACES ; SELECTIVITY ; KINETICS
WOS研究方向	Chemistry
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000367562800056
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/171458]
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	Guo, Hua
作者单位	1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China 3.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA
推荐引用方式 GB/T 7714	Zhao, Bin,Sun, Zhigang,Guo, Hua. State-to-State Mode Specificity: Energy Sequestration and Flow Gated by Transition State[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,2015,137(50):15964-15970.
APA	Zhao, Bin,Sun, Zhigang,&Guo, Hua.(2015).State-to-State Mode Specificity: Energy Sequestration and Flow Gated by Transition State.JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,137(50),15964-15970.
MLA	Zhao, Bin,et al."State-to-State Mode Specificity: Energy Sequestration and Flow Gated by Transition State".JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 137.50(2015):15964-15970.