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An experimental and theoretical study of ring closing dynamics in HN3
Zhang, JY; Zhang, P; Chen, Y; Yuan, KJ; Harich, SA; Wang, XY; Wang, Z; Yang, XM; Morokuma, K; Wodtke, AM; Yang XM(杨学明); Yang XM(杨学明)
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2006
DOI10.1039/b600599c
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
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
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.
语种英语
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WOS记录号WOS:000236391200006
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被引频次:22[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/97179
专题中国科学院大连化学物理研究所
通讯作者Yang XM(杨学明); Yang XM(杨学明)
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
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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.
APA Zhang, JY.,Zhang, P.,Chen, Y.,Yuan, KJ.,Harich, SA.,...&杨学明.(2006).An experimental and theoretical study of ring closing dynamics in HN3.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,8(14),1690-1696.
MLA Zhang, JY,et al."An experimental and theoretical study of ring closing dynamics in HN3".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 8.14(2006):1690-1696.
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