A theoretical study for H-2+CN <-> HCN+H reaction and its kinetic isotope effects with variational transition state theory
文献类型：期刊论文
| 作者 | Ju, Li-Ping; Han, Ke-Li; Zhang, John Z. H. |
| 刊名 | journal of theoretical & computational chemistry
 |
| 出版日期 | 2006-12-01 |
| 卷号 | 5期号:4页码:769-777 |
| 关键词 | VTST rate constants kinetic isotope effects |
| 英文摘要 | we present variational transition state theory (vtst) calculations for the h-2 + cn --> hcn + h (r1) and d-2 + cn --> dcn + d (r2) reactions and their reverses based on a global many-body expansion potential energy surface (pes) for ground-state h2cn (ter horst ma, schatz gc, harding lb, j chem phys 105:558, 1996). it is found that the tunneling effects are negligible over the 200-2000 k temperature range and non-negligible over 100-200 k for r1 and r2 reactions. the c-n bond acts almost as a spectator for both reactions. the present vtst rate constants are in good agreement with the available experimental results and the previous theoretical predictions for r1 and r2 reactions except for the overestimation of rate constants by vtst at lower temperatures that may be caused by recrossing effect. additionally, the kinetic isotope effects are important for the forward r1 and r2 reactions, but not for the reverses of r1 and r2. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | quantum scattering calculations ; vibrationally excited hcn ; thermal rate-constant ; reaction dynamics ; cross-sections ; wave-packet ; cn+h-2->hcn+h reaction ; cn+h-2 reaction ; cn ; atoms |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000244048900007 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/139955]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.NYU, Dept Chem, New York, NY 10003 USA 3.Nanjing Univ, Coll Chem & Chem Engn, Inst Theoret & Computat Chem, Minist Educ MOE,Key Lab Mesoscop Chem, Nanjing, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ju, Li-Ping,Han, Ke-Li,Zhang, John Z. H.. A theoretical study for H-2+CN <-> HCN+H reaction and its kinetic isotope effects with variational transition state theory[J]. journal of theoretical & computational chemistry,2006,5(4):769-777. |
| APA | Ju, Li-Ping,Han, Ke-Li,&Zhang, John Z. H..(2006).A theoretical study for H-2+CN <-> HCN+H reaction and its kinetic isotope effects with variational transition state theory.journal of theoretical & computational chemistry,5(4),769-777. |
| MLA | Ju, Li-Ping,et al."A theoretical study for H-2+CN <-> HCN+H reaction and its kinetic isotope effects with variational transition state theory".journal of theoretical & computational chemistry 5.4(2006):769-777. |
入库方式： OAI收割
来源：大连化学物理研究所
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