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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 NaRb+. 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 NaRb+ 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
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