Adiabatic and Nonadiabatic Bond Cleavages in Norrish Type I Reaction
文献类型：期刊论文
| 作者 | Cui, Ganglong1; Sun, Zhigang2,3; Fang, Weihai1 |
| 刊名 | journal of physical chemistry a
 |
| 出版日期 | 2011-09-15 |
| 卷号 | 115期号:36页码:10146-10153 |
| 英文摘要 | one of the fundamental photoreactions for ketones is norrish type i reaction, which has been extensively studied both experimentally and theoretically. its a bond-cleavage mechanisms are usually explained in an adiabatic picture based on the involved excited-state potential energy surfaces, but scarcely investigated in terms of a non-adiabatic picture. in this work, the s-1 alpha bond-cleavage reactions of ch3oc(o)cl have been investigated by using the casscf and mrci-sd calculations, and the ab initio based time-dependent quantum wave-packet simulation. the numerical results indicate that the photoinduced dissociation dynamics of ch3oc(o)cl could exhibit strong nonadiabatic bond-fission characteristics for the s-1 alpha c-cl bond cleavage, while the dynamics of the s-1 alpha c-o bond cleavage is mainly of adiabatic characteristics. this nonadiabatic mechanism for norrish type i reaction of ch3oc(o)cl is uncovered for the first time. the quantum wavepacket dynamics, based on the reduced-dimensional coupled potential energy surfaces, to some extent illustrates the significance of the nonadiabatic effect in the transition-state region on the dynamics of norrish type i reaction. |
| 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] | resolved ionization spectroscopy ; discrete variable representation ; born-oppenheimer approximation ; molecular-dynamics simulations ; internal-conversion dynamics ; ab-initio calculations ; bromoacetyl chloride ; photodissociation dynamics ; feshbach resonances ; quantum dynamics |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000294701300003 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/142314]  |
| 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.Beijing Normal Univ, Chem Coll, Beijing 100875, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Cui, Ganglong,Sun, Zhigang,Fang, Weihai. Adiabatic and Nonadiabatic Bond Cleavages in Norrish Type I Reaction[J]. journal of physical chemistry a,2011,115(36):10146-10153. |
| APA | Cui, Ganglong,Sun, Zhigang,&Fang, Weihai.(2011).Adiabatic and Nonadiabatic Bond Cleavages in Norrish Type I Reaction.journal of physical chemistry a,115(36),10146-10153. |
| MLA | Cui, Ganglong,et al."Adiabatic and Nonadiabatic Bond Cleavages in Norrish Type I Reaction".journal of physical chemistry a 115.36(2011):10146-10153. |
入库方式： OAI收割
来源：大连化学物理研究所
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