Diabatic investigation for the NaRb molecule |
| |
| Authors: | Maha Chaieb Héla Habli Leila Mejrissi Attieh A Al‐Ghamdi Brahim Oujia Florent Xavier Gadéa |
| |
| Affiliation: | 1. Département de physique, Laboratoire de Physique Quantique, Faculté des Sciences de Monastir, Université de Monastir, Avenue de l'Environnement 5019, Monastir, Tunisie;2. Faculty of Science and Arts, Department of Physics, King Abdulaziz University, Rabigh, Saudi Arabia;3. Faculty of Science, Physics Department, University of Jeddah, Jeddah, Kingdom of Saudi Arabia;4. Département de physique, Laboratoire de Chimie et Physique Quantique, UMR5626 du CNRS, Université de Toulouse, UPS, 118 route de Narbonne, Toulouse Cedex 4, France |
| |
| Abstract: | An extensive diabatic investigation of the NaRb species has been carried out for all excited states up to the ionic limit Na‐Rb+. An ab initio calculation founded on the pseudopotential, core polarization potential operators and full configuration interaction has been used with an efficient diabatization method involving a combination of variational effective hamiltonian theory and an effective overlap matrix. Diabatic potential energy curves and electric dipole moments (permanent and transition) for all the symmetries Σ+, Π, and Δ have been studied for the first time. Thanks to a unitary rotation matrix, the examination of the diabatic permanent dipole moment (PDM) has shown the ionic feature clearly seen in the diabatic 1Σ+ potential curves and confirming the high imprint of the Na‐Rb+ ionic state in the adiabatic representation. Diabatic transition dipole moments have also been computed. Real crossings have been shown for the diabatic PDM, locating the avoided crossings between the corresponding adiabatic energy curves. |
| |
| Keywords: | charge transfer diabatic curves effective Hamiltonian theory electric dipole moments |
|
|
