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State-to-state quantum versus classical dynamics study of the OH + CO → H + CO2 reaction in full dimensions (J = 0): checking the validity of the quasi-classical trajectory method

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Abstract

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.

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (Grant No. 90921014), Ministry of Science and Technology of China (2013CB834601), and the Chinese Academy of Sciences.

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Authors and Affiliations

  1. State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023, P.R. China

    Shu Liu, Jun Chen, Bina Fu & Dong H. Zhang

Authors
  1. Shu Liu
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  2. Jun Chen
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  3. Bina Fu
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  4. Dong H. Zhang
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Corresponding author

Correspondence to Dong H. Zhang.

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Dedicated to Professor Guosen Yan and published as part of the special collection of articles celebrating his 85th birthday.

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Liu, S., Chen, J., Fu, B. et al. State-to-state quantum versus classical dynamics study of the OH + CO → H + CO2 reaction in full dimensions (J = 0): checking the validity of the quasi-classical trajectory method. Theor Chem Acc 133, 1558 (2014). https://doi.org/10.1007/s00214-014-1558-6

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