Ab initio investigation of electronic properties of the magnesium hydride molecular ion.
In this work, adiabatic potential energy curves, spectroscopic constants, dipole moments, and vibrational levels for numerous electronic states of magnesium hydride molecular ion (MgH(+)) are computed. These properties are determined by the use of an ab initio method involving a nonempirical pseudopotential for the magnesium core (Mg), the core polarization potential (CPP), the l-dependent cutoff functions and the full valence configuration interaction (FCI). The molecular ion is thus treated as a two-electron system. Our calculations on the MgH(+) molecular ion extend previous theoretical works to numerous electronic excited states in the various symmetries. A good agreement with the available theoretical and experimental works is obtained for the spectroscopic constants, the adiabatic potential energy curves, and the dipole moments for the lowest states of MgH(+).
Laboratoire de Physique Quantique, Faculté des Sciences de Monastir , Avenue de l'Environnement 5019, Monastir, Tunisia.
Noura
N
Khemiri
Riadh
R
Dardouri
Brahim
B
Oujia
Florent Xavier
FX
Gadéa