Electron detachment of hydrogen anion in collisions with hydrogen molecule studied by surface hopping classical trajectory calculations
| Autor: | O. V. Alexandrovich, A. I. Toropkin, Andrey K. Belyaev, A. S. Tiukanov |
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| Rok vydání: | 2017 |
| Předmět: |
Physics
010304 chemical physics Hydrogen molecule General Physics and Astronomy Surface hopping Electron 01 natural sciences Molecular physics Electronic states Ion chemistry.chemical_compound chemistry Excited state 0103 physical sciences Physics::Chemical Physics Physical and Theoretical Chemistry 010306 general physics Trajectory (fluid mechanics) Hydrogen anion |
| Zdroj: | The Journal of Chemical Physics. 147:234301 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.5000718 |
| Popis: | We employ the on-the-fly surface hopping classical trajectory algorithm to study the electron detachment process in low-energy H− + H2 collisions. The ground-state and the first-excited-state Local Complex Potentials (LCPs) calculated by the generalized diatomics-in-molecule method are used for the full three-dimensional nonadiabatic nuclear dynamics. Two kinds of nonadiabatic effects are taken into account: discrete-discrete transitions and discrete-continuous transitions. Discrete-discrete nonadiabatic transition probabilities are calculated by means of the adiabatic-potential-based formula within the Landau-Zener model for each individual trajectory computed along real parts of the LCPs. Discrete-continuous (electron detachment) nonadiabatic transition probabilities are calculated via quasi-stationary widths which are related to the imaginary parts of the LCPs of both the electronic states of the H3− anion. Two mechanisms of the electron detachment process are treated and discussed: the direct mechanis... |
| Databáze: | OpenAIRE |
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