Laboratoire de Physique Quantique, Faculté des Sciences de Monastir , Avenue de l'Environnement 5019, Monastir, Tunisia.
J Phys Chem A. 2013 Sep 12;117(36):8915-24. doi: 10.1021/jp403160q. Epub 2013 Aug 29.
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(+).
在这项工作中，计算了镁氢化物分子离子（MgH(+））的许多电子态的绝热势能曲线、光谱常数、偶极矩和振动能级。这些性质是通过使用涉及镁核（Mg）的非经验赝势、核极化势（CPP）、依赖于 l 的截止函数和完全价组态相互作用（FCI）的从头算方法确定的。因此，分子离子被视为二电子系统。我们对 MgH(+)分子离子的计算将以前的理论工作扩展到各种对称性的许多电子激发态。对于 MgH(+）的最低态的光谱常数、绝热势能曲线和偶极矩，我们得到了与现有理论和实验工作的良好一致性。
