ABSTRACT
The 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.
Acknowledgments
The authors thank the anonymous referees for their careful reading of the manuscript and their fruitful comments and suggestions.
Disclosure statement
No potential conflict of interest was reported by the authors.