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题名: An experimental and theoretical study of ring closing dynamics in HN3
作者: Zhang, JY;  Zhang, P;  Chen, Y;  Yuan, KJ;  Harich, SA;  Wang, XY;  Wang, Z;  Yang, XM;  Morokuma, K;  Wodtke, AM
通讯作者: 杨学明
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2006
DOI: 10.1039/b600599c
卷: 8, 期:14, 页:1690-1696
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1102
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: We report on an H(D)-atom Rydberg tagging experiment for H(D)N-3 photolysis providing detailed dynamical information on the wavelength dependence of the H(D) + N-3 channel. We observe subtle yet striking changes in the photochemical dynamics as the photolysis energy passes through similar to 5.6 eV. In addition to producing linear azide with an average of similar to 40% of available energy appearing as translation, a second H(D)-atom producing channel grows in above this energy releasing only about 15%. An observed ( inverse) isotope effect suggests that statistical decomposition on S-0 is unimportant. High level ab initio quantum chemical calculations reveal a transition state to cyclization of the N-3 moiety in H(D) N-3 on the first excited singlet (S-1) surface that is close in energy to the experimentally observed threshold energy for this "slow channel''. Furthermore, the translational energy release of the "slow channel'' is energetically consistent with cyclic-N-3 formation. This work provides the clearest presently available insights into how ring closure can occur in azide photochemistry.
关键词[WOS]: CONFIGURATION-INTERACTION CALCULATIONS ;  INTERNAL ENERGY-DISTRIBUTION ;  PHOTODISSOCIATION DYNAMICS ;  CHLORINE AZIDE ;  248 NM ;  ULTRAVIOLET PHOTODISSOCIATION ;  BRANCHING RATIO ;  HYDRAZOIC ACID ;  AB-INITIO ;  PHOTOLYSIS
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000236391200006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/97179
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Dalian Inst Chem Phys, State Key Lab Mol Dynam, Dalian 116023, Peoples R China
2.Dalian Univ Technol, Dept Phys, Dalian, Peoples R China
3.Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA
4.Emory Univ, Dept Chem, Atlanta, GA 30322 USA
5.Univ Calif Santa Barbara, Dept Chem & Biochem, Santa Barbara, CA 93106 USA

Recommended Citation:
Zhang, JY,Zhang, P,Chen, Y,et al. An experimental and theoretical study of ring closing dynamics in HN3[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2006,8(14):1690-1696.
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