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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
Liu, Shu1,2; Chen, Jun1,2; 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
2014-08-24
DOI10.1007/s00214-014-1558-6
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
关键词[WOS]POTENTIAL-ENERGY SURFACE ; WAVE-PACKET ; REACTION PROBABILITIES ; DIMENSIONAL QUANTUM ; H+CO2 REACTION ; OH+CO ; DISTRIBUTIONS ; EXCITATION ; CHEMISTRY ; HOCO
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.
语种英语
WOS记录号WOS:000341093700001
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/145829
专题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.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China
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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).
APA Liu, Shu,Chen, Jun,Fu, Bina,&Zhang, Dong H..(2014).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.THEORETICAL CHEMISTRY ACCOUNTS,133(10).
MLA Liu, Shu,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".THEORETICAL CHEMISTRY ACCOUNTS 133.10(2014).
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