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题名: Adiabatic and Nonadiabatic Bond Cleavages in Norrish Type I Reaction
作者: Cui, Ganglong1;  Sun, Zhigang2, 3;  Fang, Weihai1
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2011-09-15
DOI: 10.1021/jp2053025
卷: 115, 期:36, 页:10146-10153
收录类别: SCI
文章类型: Article
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: 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.
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
语种: 英语
WOS记录号: WOS:000294701300003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142314
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.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

Recommended Citation:
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.
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