# Ab initio calculations of permanent dipole moments and dipole polarizabilities of alkaline-earth monofluorides

## TL;DR

This paper presents ab initio calculations of permanent dipole moments and dipole polarizabilities for alkaline-earth monofluorides using high-level quantum chemistry methods, providing theoretical data and comparisons with existing measurements.

## Contribution

It introduces a detailed computational approach employing KRCISD with large basis sets to accurately determine molecular and atomic dipole properties of alkaline-earth monofluorides.

## Key findings

- Calculated PDMs and DPs agree well with experimental data.
- Large basis sets improve the accuracy of the electronic property calculations.
- Methodology can be applied to other open-shell molecules.

## Abstract

The ground-state permanent dipole moments (PDMs) and molecular dipole polarizabilities (DPs) of open-shell alkaline-earth monofluorides, and atomic DPs of alkaline-earth- and fluorine atoms are reported at the Kramers-restricted configuration interaction level of theory limited to single- and double excitations (KRCISD), using the finite-field approach. Sufficiently large basis sets such as quadruple-zeta (QZ) and augmented-QZ basis sets together with the generalized active space technique is employed to carry out the field dependent energy calculations at the KRCISD level. The PDMs and the components of DPs are extracted from the linear- and quadratic fit of energies against perturbative electric field, respectively. Accuracy of the present calculations for the electronic properties is examined by comparison with the measurements and calculations where ever available.