XIAM-NQ: Implementation of exact quadrupole coupling

Abstract

In rotational spectroscopy, the nuclear quadrupole coupling of spins to the rotation of a molecule frequently leads to significant hyperfine splittings of spectral lines, complicating spectral analysis. This complexity increases further when internal rotation fine splittings, particularly from methyl groups, are also present. The XIAM program, recognized in the community for its ability to address methyl internal rotation and handle nuclear quadrupole coupling for a single nucleus, while neglecting off-diagonal matrix elements in the quantum number J, has now been enhanced. The updated version, XIAM-NQ, includes the previously omitted matrix elements, enabling an exact treatment of quadrupole coupling. This new version offers precise spectral fits with minimal fitting times, even for molecules containing bromine and iodine nuclei. The effectiveness of XIAM-NQ is demonstrated on o-halotoluenes and m-chlorotoluene.