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题名: Substitution effects of methyl: photodissociation of m-, o- and p-chlorotoluene at 266 nm
作者: Gu, XB;  Wang, GJ;  Huang, JH;  Han, KL;  He, GZ;  Lou, NQ
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2002
DOI: 10.1039/b205228h
卷: 4, 期:24, 页:6027-6033
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: The photodissociation dynamics of m -, o - and p - chlorotoluene at 266 nm was studied using the universal crossed molecular beams machine and photofragment translational spectroscopy (PTS) technique. The time-of-flight (TOF) spectra of Cl and C7H7 photofragments were measured at different angles. By employing both forward convolution method and least-squares fitting method, the TOF spectra of photofragments ( Cl and C7H7) and the angular distribution of Cl are fitted, at the same time the translational energy distributions of photofragment and anisotropy parameters (beta) have been derived. The geometries of the ground state, the first excited state and the triplet state have been optimized using CASSCF(8,7) /6-311G** method. The transition electronic dipole moments were calculated at the CIS/6-311G* level. The calculation results are in good agreement with the experiment. Plausible photodissociation mechanisms are proposed and the substitution effects of methyl are discussed.
关键词[WOS]: ANGULAR-DISTRIBUTION ;  PHOTO-DISSOCIATION ;  MOLECULAR-BEAMS ;  193 NM ;  CHLOROBENZENE ;  DYNAMICS ;  VELOCITY ;  FRAGMENT ;  ENERGY ;  PHOTOFRAGMENTATION
语种: 英语
WOS记录号: WOS:000179558000017
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139124
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Gu, XB,Wang, GJ,Huang, JH,et al. Substitution effects of methyl: photodissociation of m-, o- and p-chlorotoluene at 266 nm[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2002,4(24):6027-6033.
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