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题名: State-to-state quantum versus classical dynamics study of the OH plus CO -> H + CO2 reaction in full dimensions (J=0): checking the validity of the quasi-classical trajectory method
作者: Liu, Shu1, 2;  陈俊1, 2;  Fu, Bina1, 2;  Zhang, Dong H.1, 2
关键词: Complex-forming reaction ;  State-to-state ;  Quantum dynamics ;  Quasi-classical trajectory
刊名: THEORETICAL CHEMISTRY ACCOUNTS
发表日期: 2014-08-24
DOI: 10.1007/s00214-014-1558-6
卷: 133, 期:10
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: We report full-dimensional state-to-state quantum mechanical (QM) and quasi-classical trajectory (QCT) calculations on the title reaction for the ground rovibrational initial state with total angular momentum fixed at zero on the accurate potential energy (PES) constructed recently by using permutation-invariant polynomial-neural network method (Li et al. in J Chem Phys 140:044327, 2014), to check the validity of the QCT method for the reaction. It is found that the QM state-to-state results strongly depend on the resonance structures in reaction, but the collision energy-averaged results show a smooth change with the increase of collision energy. Overall, the agreement between collision energy-averaged QM and QCT state-to-state results is satisfactory, in particular at high collision energy region, indicating that the QCT method is rather accurate on describing dynamics of the reaction on the PES. On the other hand, because earlier studies revealed the QCT results on the PES do not agree very well with the experimental measurements available, more theoretical and experimental studies should be carried out to achieve a full understanding on the dynamics of this benchmark complex-forming reaction.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  WAVE-PACKET ;  REACTION PROBABILITIES ;  DIMENSIONAL QUANTUM ;  H+CO2 REACTION ;  OH+CO ;  DISTRIBUTIONS ;  EXCITATION ;  CHEMISTRY ;  HOCO
语种: 英语
WOS记录号: WOS:000341093700001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145829
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,Chen, Jun,Fu, Bina,et al. State-to-state quantum versus classical dynamics study of the OH plus CO -> H + CO2 reaction in full dimensions (J=0): checking the validity of the quasi-classical trajectory method[J]. THEORETICAL CHEMISTRY ACCOUNTS,2014,133(10).
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