A dual-level direct dynamics study on the hydrogen-abstraction reactions of C2Hn+2Cl3-n+HBr with n=1,2
文献类型：期刊论文
| 作者 | He, Hong-qing1,2 ; Liu, Jing-yao1; Li, Ze-sheng1; Wang, Li1; Sun, Chia-chung1
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| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
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| 出版日期 | 2008-06-30 |
| 卷号 | 859期号:1-3页码:30-36 |
| 关键词 | direct dynamics rate constant variational transition-state theory |
| 英文摘要 | A dual-level direct dynamics study was carried out for the reactions CH3CHCl + HBr and CH3CCl2 + HBr. The minimum energy path (MEP) for both reactions are obtained by two density functional, BH&H-LYP with basis set 6-311G(d,p) and BB1K with basis set 6-31+G(d,p). The single-point energies along two MEPs are further improved with two methods, G2M and approximate QCISD(T)/6-311++G(3df,2pd), respectively. The similar results are obtained at the two methods. The rate constants for both reactions were evaluated using the improved canonical variational transition-state theory (ICVT) with the small-curvature tunneling correction (SCT) over a wide temperature range of 220-2200 K at the G2M// BH&H-LYP/6-311G(d,p) level. The calculated IVCT/SCT rate constants results are in reasonable agreement with the experimental results and exhibit the negative temperature dependence below 800 K for the reaction CH3CHCl with HBr. The variational effect and small-curvature tunneling effect are all important in the lower temperature range. (C) 2008 Elsevier B.V. All rights reserved. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | TRANSITION-STATE THEORY ; BOND-DISSOCIATION ENERGIES ; AB-INITIO ; KINETICS ; RADICALS ; THERMOCHEMISTRY ; EQUILIBRIUM ; C2H5 ; CH3CHCL ; 1,1-DICHLOROETHANE |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000257007300006 |
| 版本 | 出版稿 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/8025]  |
| 专题 | 武汉物理与数学研究所_2011年以前论文发表（包括2011年） |
| 作者单位 | 1.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China 2.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 | He, Hong-qing,Liu, Jing-yao,Li, Ze-sheng,et al. A dual-level direct dynamics study on the hydrogen-abstraction reactions of C2Hn+2Cl3-n+HBr with n=1,2[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2008,859(1-3):30-36. |
| APA | He, Hong-qing,Liu, Jing-yao,Li, Ze-sheng,Wang, Li,&Sun, Chia-chung.(2008).A dual-level direct dynamics study on the hydrogen-abstraction reactions of C2Hn+2Cl3-n+HBr with n=1,2.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,859(1-3),30-36. |
| MLA | He, Hong-qing,et al."A dual-level direct dynamics study on the hydrogen-abstraction reactions of C2Hn+2Cl3-n+HBr with n=1,2".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 859.1-3(2008):30-36. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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