Permanent Electric Dipole Moments of Alkaline Earth Monofluorides: Interplay of Relativistic and Correlation Effects

TL;DR

This study investigates how relativistic and correlation effects influence the permanent electric dipole moments of alkaline earth monofluorides using advanced relativistic coupled cluster calculations, comparing results with existing data.

Contribution

It provides a detailed analysis of relativistic and correlation effects on PDMs of alkaline earth monofluorides using high-level coupled cluster methods and extensive basis sets.

Findings

Relativistic effects significantly impact PDM calculations.

Correlation effects vary across different molecules.

Results align well with experimental data and previous studies.

Abstract

The interplay of the relativistic and correlation effects in the permanent electric dipole moments (PDMs) of the X2{\Sigma}+ ({\nu} = 0) electronic ground states of the alkaline earth monoflourides (BeF, MgF, CaF, SrF and BaF) has been studied using a relativistic coupled cluster method (RCCM). The calculations were carried out using double, triple and quadruple zeta basis sets, and with no core orbitals frozen. The results are compared with those of other calculations available in the literature and with experiments. The correlation trends in the PDMs of these molecules are discussed in detail.