title: Theoretical Investigation of the Electronic Structure and Spectra of Mg(2+)He and Mg(+)He.
abstract: The ground and many excited states of the Mg(+)He van der Waals molecular system have been explored using a one-electron pseudopotential approach. In this approach, effective potentials are used to consider the Mg(2+) core and the electron-He effects. Furthermore, a core-core interaction is included. This has reduced the number of active electrons of the Mg(+)He, to be considered in the calculation, to a single valence electron. This has permitted to use extended Gaussian basis sets for Mg and He. Therefore, the potentianl energy and dipole moments calculations are carried out at the Hartree-Fock level of theory, and the spin-orbit effect is included using a semiclassical approach. The core-core interaction for the Mg(2+)He ground state is included using accurate CCSD(T) calculations. The spectroscopic constants of the Mg(+)He electronic states are extracted and compared with the existing theoretical works, where very good agreement is observed. Moreover, the transition dipole function has been determined for a large and dense grid of internuclear distances including the spin-orbit effect.
authors.affiliation: Laboratory of Interfaces and Advanced Materials, Physics Department, Faculty of Science, University of Monastir , Avenue de L'Environnment, 5019 Monastir, Tunisia.
authors.forename: M
authors.initials: M
authors.lastname: Bejaoui
authors.affiliation: Laboratory of Interfaces and Advanced Materials, Physics Department, Faculty of Science, University of Monastir , Avenue de L'Environnment, 5019 Monastir, Tunisia.
authors.forename: J
authors.initials: J
authors.lastname: Dhiflaoui
authors.affiliation: Laboratory of Interfaces and Advanced Materials, Physics Department, Faculty of Science, University of Monastir , Avenue de L'Environnment, 5019 Monastir, Tunisia.
authors.forename: N
authors.initials: N
authors.lastname: Mabrouk
authors.affiliation: Laboratory of Interfaces and Advanced Materials, Physics Department, Faculty of Science, University of Monastir , Avenue de L'Environnment, 5019 Monastir, Tunisia.
authors.forename: R
authors.initials: R
authors.lastname: El Ouelhazi
authors.affiliation: Laboratory of Interfaces and Advanced Materials, Physics Department, Faculty of Science, University of Monastir , Avenue de L'Environnment, 5019 Monastir, Tunisia.|Department of Mathematics and Natural Sciences, School of Arts and Sciences, American University of Ras Al Khaimah , Ras Al Khaimah, P.O. Box, RAK, United Arab Emirates.
authors.forename: H
authors.initials: H
authors.lastname: Berriche