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Ab initio Calculations of the Lowest \(^{1}\Sigma _{g}^{ + }\) States of the Na2 Dimer

  • STRUCTURE OF CHEMICAL COMPOUNDS, QUANTUM CHEMISTRY, AND SPECTROSCOPY
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Abstract

The ground and 10 lowest excited \(^{1}\Sigma _{g}^{ + }\) adiabatic electronic states of the Na2 dimer are calculated using the pseudopotential method. The use of the basis [7s6p5d4f] of atomic orbitals makes it possible to extend the range of available internuclear distances up to 1.7–50 Å. It is found that the theoretical values of the Te and De constants are in a good agreement with the experimental ones. Herein you will find the sample calculations of the radial non-adiabatic coupling matrix elements enable to transform the basis of the adiabatic states to quasidiabatic one. It is found also that the Le Roy modified radius scales down the left boundary of an asymptotic range for the electronic state with the (3s + 5p) dissociation limit and for the higher states.

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Funding

This work has been performed within the framework of State Assignment of the Ministry of Science and Higher Education of the Russian Federation (project 0082-2019-0017, registration code AAAA-A19-119010990034-5).

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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 & M. G. Golubkov

  2. Moscow State Pedagogical University, Institute of Biology and Chemistry, Department of General Chemistry, 119435, Moscow, Russia

    D. D. Kharlampidi

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

    Sh. Sh. Nabiev & G. V. Golubkov

  4. Academia Sinica, 11529, Taipei, Taiwan

    Yu. A. Dyakov

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  1. S. O. Adamson
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  2. D. D. Kharlampidi
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  4. G. V. Golubkov
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Correspondence to S. O. Adamson.

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Adamson, S.O., Kharlampidi, D.D., Nabiev, S.S. et al. Ab initio Calculations of the Lowest \(^{1}\Sigma _{g}^{ + }\) States of the Na2 Dimer. Russ. J. Phys. Chem. B 14, 235–242 (2020). https://doi.org/10.1134/S1990793120020165

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  • DOI: https://doi.org/10.1134/S1990793120020165

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