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

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 (R_e, D_e, ω_e, T_e, B_e and ω_eχ_e) 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.

KEYWORDS:

• Ab initio approach
• pseudo-potential
• spectroscopic constants
• potential energy curves
• vibrational levels
• electric dipole moment

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.