Predicted Land\'e $g$-factors for open shell diatomic molecules

TL;DR

This paper introduces a method to compute Landé g-factors for open shell diatomic molecules using the { extsc{Duo}} program, enabling better spectroscopic modeling and understanding of molecular magnetic properties.

Contribution

The paper integrates Landé g-factor calculations into { extsc{Duo}}, providing a new tool for analyzing magnetic properties of diatomic molecules within a quantum mechanical framework.

Findings

Computed g-factors effectively test spectroscopic models.

Results distinguish between Hund's case (a) and (b) representations.

Implementation is available in the latest { extsc{Duo}} release.

Abstract

The program {\sc Duo} (Yurchenko {\it et al.}, Computer Phys. Comms., 202 (2016) 262) provides direct solutions of the nuclear motion Schr\"odinger equation for the (coupled) potential energy curves of open shell diatomic molecules. Wavefunctions from {\sc Duo} are used to compute Land\'e $g$-factors valid for weak magnetic fields, the results are compared with the idealized predictions of both Hund's case (a) and Hund's case (b) coupling schemes. Test calculations are performed for AlO, NO, CrH and C$_2$. The computed $g_J$'s both provide a sensitive test of the underlying spectroscopic model used to represent the system and an indication of whether states of the molecule are well-represented by the either of the Hund's cases considered. The computation of Land\'e $g$-factors is implemented as a standard option in the latest release of {\sc Duo}.