Theoretical study of the SrLi+ molecular ion: structural,electronic and dipolar properties |
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| Authors: | Soulef Jellali Leila Mejrissi Mahmoud Mohery Brahim Oujia Florent Xavier Gadéa |
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| Institution: | 1. Laboratoire de Physique Quantique, Faculté des Sciences de Monastir, Université de Monastir, Monastir, Tunisia;2. Department of Physics, Faculty of Science and Arts, King Abdulaziz University, Rabigh, Saudi Arabia;3. Physics Department, Faculty of Science, University of Jeddah, Jeddah, Saudi Arabia;4. Physics Department, Faculty of Science, Sohag University, Sohag, Egypt;5. Laboratoire de Chimie et Physique Quantique, Université de Toulouse, Toulouse, France |
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| Abstract: | ABSTRACTThe structural and electronic properties of (SrLi)+ molecular ion have been determined by the use of ab initio approaches. Potential energy curves (PECs) with their spectroscopic constants (Re, De, ωe, Te, Be and ωeχe) have been calculated. Also, the vibrational properties and the electric dipole moments, either permanent (PDM) or transition (TDM) ones, have been investigated and analysed. Large Gaussian basis sets, the full valence configuration interaction (FCI) and the formalism of non-empirical pseudo-potential including the two approaches, effective core potential (ECP) and core polarisation potential (CPP), are analysed. Therefore, (SrLi)+ is considered as a two effective electrons system. Numerous excited states of symmetries 1,3Σ+, 1,3Π and 1,3Δ dissociating below the ionic limit Sr2+Li? have been investigated. This study shows interesting behaviours around the avoided crossing related to charge transfer involving important processes in physics and astrophysics such as dynamics, pre-dissociation and inelastic transitions. |
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| Keywords: | Ab initio approach pseudo-potential spectroscopic constants potential energy curves vibrational levels electric dipole moment |
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