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Reactive scattering for H+ + H2: non-Born-Oppenheimer classical investigation

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Abstract

Using nonadiabatic and adiabatic classical trajectory methods, we investigate nonadiabatic effects in collision of H+ with H2 for the collision energy in the range of 0.01 and 3.0 eV. Comparison with adiabatic calculations are used to give insight on the nonadiabatic charge transfer process.

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Authors and Affiliations

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, P.R. China

    Jian-Yu Wang, Yan-Chun Li, De-Quan Wang & Xu-Ri Huang

  2. Theoretische Chemie, Universität Siegen, 57068, Siegen, Germany

    De-Quan Wang & Ralph Jaquet

Authors
  1. Jian-Yu Wang
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  2. Yan-Chun Li
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  3. De-Quan Wang
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  4. Xu-Ri Huang
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  5. Ralph Jaquet
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Correspondence to De-Quan Wang.

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Wang, JY., Li, YC., Wang, DQ. et al. Reactive scattering for H+ + H2: non-Born-Oppenheimer classical investigation. Eur. Phys. J. D 67, 259 (2013). https://doi.org/10.1140/epjd/e2013-40516-4

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