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Calculation of the Lowest Resonance 1S State of H− Ion by Complex Absorbing Potential Method

  • STRUCTURE OF CHEMICAL COMPOUNDS, QUANTUM CHEMISTRY, SPECTROSCOPY
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Abstract

The example of the lowest 1S resonance of the H– anion demonstrates that the resonance energy and its width calculated by way of finding the optimal point using the method of the complex absorbing potential has a systematic error, whose magnitude depends on the parameters of the absorbing potential and on the approximation used to solve the Schrödinger equation. It is shown that the accuracy of the calculation of resonance parameters can be improved if you replace finding the optimal point with averaging over the trajectory closure interval.

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Funding

This work was carried out in the framework of State Assignment of the Ministry of Science and Higher Education of the Russian Federation (project no. АААА-А19-119010990034-5).

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Authors and Affiliations

  1. Semenov Federal Research Center for Chemical Physics, Russian Academy of Sciences, 119991, Moscow, Russia

    S. O. Adamson, G. V. Golubkov, Yu. A. Dyakov, I. I. Morozov, D. V. Shestakov & M. G. Golubkov

  2. Moscow State Pedagogical University, 119435, Moscow, Russia

    D. D. Kharlampidi

  3. National Research Center “Kurchatov Institute”, 123182, Moscow, Russia

    G. V. Golubkov

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  1. S. O. Adamson
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  2. D. D. Kharlampidi
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  3. G. V. Golubkov
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  4. Yu. A. Dyakov
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  5. I. I. Morozov
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  6. D. V. Shestakov
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  7. M. G. Golubkov
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Correspondence to S. O. Adamson.

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Adamson, S.O., Kharlampidi, D.D., Golubkov, G.V. et al. Calculation of the Lowest Resonance 1S State of H− Ion by Complex Absorbing Potential Method. Russ. J. Phys. Chem. B 14, 742–751 (2020). https://doi.org/10.1134/S1990793120050164

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  • DOI: https://doi.org/10.1134/S1990793120050164

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