Spin-Orbit Ab Initio Investigation of the Photodissociation of Dibromomethane in the Gas and Solution Phases
文献类型：期刊论文
| 作者 | Liu, YJ ; Xiao, HY ; Sun, MT ; Fang, WH |
| 刊名 | JOURNAL OF COMPUTATIONAL CHEMISTRY
 |
| 出版日期 | 2008 |
| 卷号 | 29期号:15页码:2513 |
| ISSN号 | 0192-8651 |
| 关键词 | 2ND-ORDER PERTURBATION-THEORY ABSORPTION CROSS-SECTIONS ALKYL-HALIDES ORGANIC TRACES 267 NM CH2BR2 PHOTOLYSIS CHEMISTRY FIELD PHOTOISOMERIZATION |
| 通讯作者 | Liu, YJ (reprint author), Beijing Normal Univ, Coll Chem, Beijing 100875, Peoples R China. |
| 中文摘要 | A clear and reliable theoretical investigation on dibromomethane (CHBr,) photodissociation is desired. The calculation must consider: (i) relativistic effects; (ii) the potential energy curves (PECs) of spin-orbit coupling states; (iii) geometry optimization by the method with both static and dynamic electron correlations; (iv) solvent effects oil the photodissociation in the solution. All these have been considered in this study by state-of-the-art quantum chemical calculations. The experimentally observed photodissociation in the gas phase with products of spin-orbit-coupled states, Br(P-2(3/2)) and Br*(P-2(1/2)), was assigned by multi-state second order multiconfigurational perturbation theory in conjunction with spin-orbit interaction through complete active space state interaction (MS-CASPT2/CASSI-SO) PECs. The mechanisms of the experimentally observed photodissociation and photoisomerization in solvent were elucidated by the MS-CASPT2/CASSI-SO method combined with polarized continuum model of the solvent. (C) 2008 Wiley Periodicals, Inc. J Comput Chem 29: 2513-2519, 2008 |
| 资助信息 | National Natural Science Foundation of China [0673012, 20720102038, 20573011, 10625418, 20703064]; Major State Basic Research Development Programs [2004CB719903, 2007CB815206] |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-24 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/52935]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Liu, YJ,Xiao, HY,Sun, MT,et al. Spin-Orbit Ab Initio Investigation of the Photodissociation of Dibromomethane in the Gas and Solution Phases[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2008,29(15):2513. |
| APA | Liu, YJ,Xiao, HY,Sun, MT,&Fang, WH.(2008).Spin-Orbit Ab Initio Investigation of the Photodissociation of Dibromomethane in the Gas and Solution Phases.JOURNAL OF COMPUTATIONAL CHEMISTRY,29(15),2513. |
| MLA | Liu, YJ,et al."Spin-Orbit Ab Initio Investigation of the Photodissociation of Dibromomethane in the Gas and Solution Phases".JOURNAL OF COMPUTATIONAL CHEMISTRY 29.15(2008):2513. |
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来源：物理研究所
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