Spin-orbit corrected potential energy surface features for the I (P-2(3/2)) + H2O -> HI plus OH forward and reverse reactions
文献类型：期刊论文
| 作者 | Hao, Yanjun2; Gu, Jiande3 ; Guo, Yundong4; Zhang, Meiling1; Xie, Yaoming5; Schaefer, Henry F., III5
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| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2014 |
| 卷号 | 16期号:6页码:2641-2646 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/c3cp54031f |
| 文献子类 | Article |
| 英文摘要 | Using the CCSD(T) method with relativistic correlation consistent basis sets up to cc-pVQZ-PP, the entrance complex, transition state, and exit complex for the endothermic reaction I + H2O -> HI + OH have been studied. The vibrational frequencies and the zero-point vibrational energies of the five stationary points for the title reaction are reported and compared with the limited available experimental results. Opposite to the valence isoelectronic F + H2O system, but similar to the Cl + H2O and Br + H2O reactions, the I + H2O reaction is endothermic, in this case by 46 kcal mol(-1). After the zero-point vibrational energy and spin-orbit coupling corrections, the endothermic reaction energy is predicted to be 48 kcal mol(-1), which agrees well with experimental values. For the reverse reaction HI + OH -> I + H2O the transition state lies below the reactants, consistent with the experimental negative temperature dependence for the rate constants. |
| WOS关键词 | TO-STATE SCATTERING ; IODINE ATOMS ; OH ; KINETICS ; RADICALS ; HYDROGEN ; HI ; HYDROXYL ; H2O ; HCL |
| 资助项目 | U.S. Department of Energy, Office of Basic Energy Sciences, Chemical Sciences Division, Fundamental Interactions Branch[00000000] ; China Scholarships Council (CSC)[00000000] ; Science-Technology Foundation for Young Scientist of Sichuan Province[09ZQ026-049] ; Tianjin Natural Science Foundation[11JCYBJC14500] ; National Natural Science Foundation of China[10904111] ; China Postdoctoral Science Foundation[20100470792] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000329926700045 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/277323]  |
| 专题 | 药物发现与设计中心 中科院受体结构与功能重点实验室 新药研究国家重点实验室 |
| 通讯作者 | Schaefer, Henry F., III |
| 作者单位 | 1.Tianjin Med Univ, Sch Biomed Engn, Tianjin 300070, Peoples R China; 2.Sichuan Univ, Coll Phys Sci & Technol, Chengdu 610064, Sichuan, Peoples R China; 3.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Drug Design & Discovery Ctr, Shanghai 201203, Peoples R China; 4.Neijiang Normal Univ, Sch Engn & Technol, Neijiang, Sichuan, Peoples R China; 5.Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USA |
| 推荐引用方式 GB/T 7714 | Hao, Yanjun,Gu, Jiande,Guo, Yundong,et al. Spin-orbit corrected potential energy surface features for the I (P-2(3/2)) + H2O -> HI plus OH forward and reverse reactions[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2014,16(6):2641-2646. |
| APA | Hao, Yanjun,Gu, Jiande,Guo, Yundong,Zhang, Meiling,Xie, Yaoming,&Schaefer, Henry F., III.(2014).Spin-orbit corrected potential energy surface features for the I (P-2(3/2)) + H2O -> HI plus OH forward and reverse reactions.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,16(6),2641-2646. |
| MLA | Hao, Yanjun,et al."Spin-orbit corrected potential energy surface features for the I (P-2(3/2)) + H2O -> HI plus OH forward and reverse reactions".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 16.6(2014):2641-2646. |
入库方式： OAI收割
来源：上海药物研究所
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