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Theoretical study of MgNa+ ionic system: potential energy curve, vibrational levels, dipole moments, radiative lifetimes and laser-cooling analysis

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Abstract

An extensive ab-initio quantum chemistry study and a discussion of the possible laser cooling and formation of the heteronuclear ionic MgNa+ molecule is presented in this paper. Our work is based on the use of non–empirical pseudo-potentials for the Mg2+ and Na+ cores, large Gaussian basis sets, parametrized l–dependent polarization potentials, and full valence configuration interaction calculations. We present here adiabatic potential energy curves of the ground and 44 low-lying excited electronic states of 1,3Σ+, 1,3Π, 1,3Δ symmetries, and their spectroscopic parameters (Re, De, Te, ωe, ωexe, and Be). Furthermore, numerous ionic – neutral avoided crossings, specially between higher adjacent electronic states of 1,3Σ+, 1,3Π symmetries, are identified and interpreted. The energy separations between these avoided crossings are also calculated. The electric dipole moment curves have been computed for a wide range of inter-nuclear distances. The vibrational energies are obtained by solving the nuclear Schrodinger equation, using the calculated potential energy curves. Thereafter, spontaneous and black-body radiation induced transition rates are calculated to obtain the ground and excited states vibrational level lifetimes. It has been observed that the lifetimes of the ground state vibrational levels are of the order of a second, while those of the excited states, mainly the 21Σ+ state, have the order of a nanosecond.

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Authors and Affiliations

  1. Laboratory of Interfaces and Advanced Materials, Faculty of Science, University of Monastir, 5019, Monastir, Tunisia

    Mohamed Farjallah & Hamid Berriche

  2. Department of Physics, Khalifa University, P.O. Box 127788, Abu Dhabi, UAE

    Nayla El-Korek

  3. Faculty of Science, Beirut Arab University, P.O. Box 11-5020, Riad El Solh, Beirut, 1107 2809, Lebanon

    Mohamed Korek

  4. Department of Mathematics and Natural Sciences, School of Arts and Sciences, American University of, Ras Al Khaimah, RAK P.O. Box 10021, UAE

    Hamid Berriche

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  1. Mohamed Farjallah
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  2. Nayla El-Korek
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  4. Hamid Berriche
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Correspondence to Hamid Berriche.

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Farjallah, M., El-Korek, N., Korek, M. et al. Theoretical study of MgNa+ ionic system: potential energy curve, vibrational levels, dipole moments, radiative lifetimes and laser-cooling analysis. Eur. Phys. J. D 74, 234 (2020). https://doi.org/10.1140/epjd/e2020-10291-4

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