Theoretical study of MgNa + ionic system: potential energy curve, vibrational levels, dipole moments, radiative lifetime
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THE EUROPEAN PHYSICAL JOURNAL D
Regular Article
Theoretical study of MgNa+ ionic system: potential energy curve, vibrational levels, dipole moments, radiative lifetimes and laser-cooling analysis? Mohamed Farjallah1 , Nayla El-Korek2 , Mohamed Korek3 , and Hamid Berriche1,4,a 1 2 3 4
Laboratory of Interfaces and Advanced Materials, Faculty of Science, University of Monastir, 5019 Monastir, Tunisia Department of Physics, Khalifa University, P.O. Box 127788, Abu Dhabi, UAE Faculty of Science, Beirut Arab University, P.O. Box 11-5020, Riad El Solh, Beirut 1107 2809, Lebanon Department of Mathematics and Natural Sciences, School of Arts and Sciences, American University of Ras Al Khaimah, RAK P.O. Box 10021, UAE Received 21 May 2020 / Received in final form 19 August 2020 / Accepted 8 September 2020 Published online 3 December 2020 c EDP Sciences / Societ`
a Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 2020 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 1,3 Σ+ , 1,3 Π, 1,3 ∆ symmetries, and their spectroscopic parameters (Re , De , Te , ωe , ωe xe , and Be ). Furthermore, numerous ionic – neutral avoided crossings, specially between higher adjacent electronic states of 1,3 Σ+ , 1,3 Π 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 21 Σ+ state, have the order of a nanosecond.
1 Introduction The alkaline earth systems have been widely investigated during the last decade both theoretically and experimentally [1–3]. Such molecules have a great importance in spectroscopy and astrophysics. The diatomic alkaline earth molecular systems, particularly the ones including magnesium have been recently the center of interest of many studies. From an experimental point of view, the improvement of beam techniques [4–12] has made it possible to obtain neutral and charged species using lasers or mass spectroscopy. Nevertheless, the exploitation of the experimental results frequently veers to be slightly monotonous because of the lac
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