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Coriolis coupling effect of state-to-state quantum dynamics for He + HeH+

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Abstract

To study the Coriolis coupling (CC) effect on the proton transfer reaction He + HeH+ → HeH+ + He on a state-to-state level, a time-dependent quantum wave packet approach is performed based on a new potential energy surface constructed by Liang et al. The CC and centrifugal sudden (CS) approximation state-to-state integral cross section and thermal rate constants are obtained for the first time. The total and the state-to-state differential cross sections (DCSs) are calculated over a collision energy range of 0.01–0.4 eV. Comparisons between the CC and CS results reveal that the CC effect significantly influences the title reaction and that neglecting the CC effect lowers the cross sections and thermal rate constant. The CC effect significantly influences the DCSs, especially at higher product rotational quantum numbers. For the v′ = 0 product states, neglecting the CC effect leads to a much larger relative error in the calculated DCSs than in the v′ = 1 case. Reactant vibrational excitations have more effect in promoting reactivity than the rotational excitations.

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Acknowledgments

This research is supported by the National Natural Science Foundation of China (Grant Nos. 11204022 and 21203016), the Fundamental Research Funds for the Central Universities (Grant Nos. 3132013108, 3132014337), and the China Scholarship Project. The authors acknowledge Prof C.L. Yang for providing the potential energy surface.

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Authors and Affiliations

  1. Department of Physics, Dalian Maritime University, Dalian, 116026, China

    Dan Wu, Yun Wang & Shuhui Yin

  2. Environmental Science and Engineering College, Dalian Maritime University, Dalian, 116026, Liaoning, China

    Mingxing Guo

  3. State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023, China

    Zhigang Sun

  4. Chemistry Department, University of North Dakota, Grand Forks, ND, 58202, USA

    Mark R. Hoffmann

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  1. Dan Wu
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  2. Mingxing Guo
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  3. Yun Wang
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  4. Shuhui Yin
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  5. Zhigang Sun
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Correspondence to Shuhui Yin, Zhigang Sun or Mark R. Hoffmann.

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Wu, D., Guo, M., Wang, Y. et al. Coriolis coupling effect of state-to-state quantum dynamics for He + HeH+ . Theor Chem Acc 133, 1552 (2014). https://doi.org/10.1007/s00214-014-1552-z

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