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题名: A theoretical study for H-2+CN <-> HCN+H reaction and its kinetic isotope effects with variational transition state theory
作者: Ju, Li-Ping;  Han, Ke-Li;  Zhang, John Z. H.
关键词: VTST ;  rate constants ;  kinetic isotope effects
刊名: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
发表日期: 2006-12-01
卷: 5, 期:4, 页:769-777
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
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.
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
语种: 英语
WOS记录号: WOS:000244048900007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139955
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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