# Calculation of hyperfine structure constants of small molecules using Z-vector method in the relativistic coupled-cluster framework

## TL;DR

This paper employs the Z-vector method within the relativistic coupled-cluster framework to accurately compute hyperfine structure constants of small molecules, demonstrating improved agreement with experimental data over previous methods.

## Contribution

It introduces the application of the Z-vector method in relativistic coupled-cluster calculations for hyperfine constants of small molecules, showing enhanced accuracy.

## Key findings

- Z-vector results agree better with experimental data than ECC results.
- The method effectively computes magnetic hyperfine structure constants.
- Improved accuracy over previous computational approaches.

## Abstract

The Z-vector method in the relativistic coupled-cluster framework is employed to calculate the parallel and perpendicular components of the magnetic hyperfine structure constant of a few small alkaline earth hydrides (BeH, MgH, and CaH) and fluorides (MgF and CaF). We have compared our Z-vector results with the values calculated by the extended coupled-cluster (ECC) method reported in Phys. Rev. A 91 022512 (2015). All these results are compared with the available experimental values. The Z-vector results are found to be in better agreement with the experimental values than those of the ECC values.