Theoretical study of the SrLi molecular ion: structural, electronic and dipolar properties.

The structural and electronic properties of (SrLi)+molecular ion have been determined by the use ofab initioapproaches. Potential energy curves (PECs) with their spectroscopic constants (Re,De, ωe,Te,Beand 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 symmetries1,3Σ+,1,3Π and1,3Δ 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. [ABSTRACT FROM AUTHOR]