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题名: A full-dimensional time-dependent wave packet study of the OH+CO -> H+CO2 reaction
作者: Liu, Shu1, 2;  Xu, Xin1, 2;  Zhang, Dong H.1, 2
关键词: Complex-forming reactions ;  Quantum scattering ;  Reaction resonance ;  Time-dependent wave packet method
刊名: THEORETICAL CHEMISTRY ACCOUNTS
发表日期: 2012
DOI: 10.1007/s00214-011-1068-8
卷: 131, 期:1
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: Full-dimensional time-dependent wave packet calculations were made to study the OH + CO -> H + CO2 reaction on the Lakin-Troya-Schatz-Harding potential energy surface. Because of the presence of deep wells supporting long-lived collision complex, one needs to propagate the wave packet up to 450,000 a.u. of time to fully converge the total reaction probabilities. Our calculation revealed that the CO bond was substantially excited vibrationally in the complex wells, making it necessary to include sufficient CO vibration basis functions to yield quantitatively accurate results for the reaction. We calculated the total reaction probabilities from the ground initial state and two vibrationally excited states for the total angular momentum J = 0. The total reaction probability for the ground initial state is quite small in magnitude with many narrow and overlapping resonances due to the small complex-formation reaction probability and small probability for complex decaying into product channel. Initial OH vibrational excitation considerably enhances the reactivity because it enhances the probability for complex decaying into product channel, while initial CO excitation has little effects on the reactivity. We also calculated the reaction probabilities for a number of J > 0 states by using the centrifugal sudden approximation. By doing some calculations with multiple K-blocks included, we found that the centrifugal sudden approximation can be employed to calculate the rate constant for the reaction rather accurately. The calculated rate constants only agree with experimental measurements qualitatively, suggesting more theoretical studies be carried out for this prototypical complex-formation four-atom reaction.
关键词[WOS]: INTEGRAL CROSS-SECTIONS ;  DIATOM-DIATOM REACTIONS ;  H-2+OH REACTION ;  OH PLUS ;  CO ;  COMPLEX ;  ENERGY ;  DISTRIBUTIONS ;  TEMPERATURE ;  KINETICS
语种: 英语
WOS记录号: WOS:000300213700018
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142963
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.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Liu, Shu,Xu, Xin,Zhang, Dong H.. A full-dimensional time-dependent wave packet study of the OH+CO -> H+CO2 reaction[J]. THEORETICAL CHEMISTRY ACCOUNTS,2012,131(1).
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