A theoretical study on the photodissociation mechanism of acetyl fluoride (CH3C(O)F) involving S-0, S-1, and T-1 states
文献类型：期刊论文
| 作者 | Song, Xinli |
| 刊名 | CHEMICAL PHYSICS
 |
| 出版日期 | 2017-07-10 |
| 卷号 | 491页码:95-101 |
| 关键词 | Photodissociation Dynamics Excited States Intersystem Crossing Acetyl Fluoride |
| DOI | 10.1016/j.chemphys.2017.05.003 |
| 文献子类 | Article |
| 英文摘要 | The dissociation potential energy surfaces of acetyl fluoride (CH3C(O)F) in the lowest three electronic states (S-0, S-1, and T-1) have been calculated at the CASPT2-f12/VTZ-f12 level of theory. Combining with the surface intersection points, four mechanistic channels have been elucidated, namely, intersystem crossing (ISC) to the T-1 state, internal conversion (IC) to the ground state, H-atom transfer, and direct dissociation along the S-1 pathway. Unlike other acetyl halides, it is found that the alpha-C-C bond cleavage in T-1 surface after ISC to yield ground-state products CH3((2)A') + COF((2)A') is the most probable mechanism upon the excitation at 248 nm, which agrees well with the experimental observation. Both the S-1 and T-1 potential energy surfaces are reported systematically for the first time. A comparison of the reactivity among CH3C(O)F, CH3C(O)Cl, CH3C(O)Br, CH3C(O)I and CH3C(O)CH3 has been made. (C) 2017 Elsevier B.V. All rights reserved. |
| WOS关键词 | MULTIREFERENCE PERTURBATION-THEORY ; MOLECULAR-DYNAMICS ; ALPHA-BOND ; AB-INITIO ; 235 NM ; CHLORIDE ; EXCITATION ; CL ; PHOTOCHEMISTRY ; RADICALS |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000404317700012 |
| 资助机构 | National Natural Science Foundation of China(21503270) ; National Natural Science Foundation of China(21503270) ; National Natural Science Foundation of China(21503270) ; National Natural Science Foundation of China(21503270) |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/11471]  |
| 专题 | 武汉物理与数学研究所_理论与交叉研究部 |
| 作者单位 | Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Song, Xinli. A theoretical study on the photodissociation mechanism of acetyl fluoride (CH3C(O)F) involving S-0, S-1, and T-1 states[J]. CHEMICAL PHYSICS,2017,491:95-101. |
| APA | Song, Xinli.(2017).A theoretical study on the photodissociation mechanism of acetyl fluoride (CH3C(O)F) involving S-0, S-1, and T-1 states.CHEMICAL PHYSICS,491,95-101. |
| MLA | Song, Xinli."A theoretical study on the photodissociation mechanism of acetyl fluoride (CH3C(O)F) involving S-0, S-1, and T-1 states".CHEMICAL PHYSICS 491(2017):95-101. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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