An experimental and theoretical study of ring closing dynamics in HN3
文献类型：期刊论文
| 作者 | Zhang, JY; Zhang, P; Chen, Y; Yuan, KJ; Harich, SA; Wang, XY; Wang, Z; Yang, XM; Morokuma, K; Wodtke, AM |
| 刊名 | physical chemistry chemical physics
 |
| 出版日期 | 2006 |
| 卷号 | 8期号:14页码:1690-1696 |
| 产权排序 | 1;1 |
| 通讯作者 | 杨学明 |
| 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. |
| 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 |
| 收录类别 | SCI |
| 原文出处 | true |
| 语种 | 英语 |
| WOS记录号 | WOS:000236391200006 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/97179]  |
| 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 |
| 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 |
| 推荐引用方式 GB/T 7714 | 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.,...&Wodtke, AM.(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. |
入库方式： OAI收割
来源：大连化学物理研究所
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