Permanent Electric Dipole Moment of Strontium Monofluoride as a Test of the Accuracy of a Relativistic Coupled Cluster Method

TL;DR

This paper calculates the electric dipole moment of strontium monofluoride using a relativistic coupled cluster method, demonstrating its accuracy for molecules with significant relativistic effects.

Contribution

It introduces and validates a relativistic coupled cluster approach for accurately predicting molecular electric dipole moments.

Findings

Results agree well with experimental data

Method effectively captures relativistic effects

Provides detailed contributions from physical effects

Abstract

The permanent electric dipole moment of the X 2 {\Sigma}+ electronic ground state of the strontium monofluoride molecule is calculated using a relativistic coupled cluster method. Our result is compared with those of other calculations and that of experiment. Individual contributions arising from different physical effects are presented. The result obtained suggests that the relativistic coupled cluster method used in the present work is capable of yielding accurate results for the permanent electric dipole moments of molecules for which relativistic effects cannot be ignored.