Work

Hyperfine-resolved variational nuclear motion spectra of homonuclear diatomic molecules

Year: 2026

Type: article

Abstract: The diatomic variational nuclear-motion program duo is extended to calculate hyperfine-resolved spectra of homonuclear diatomic molecules. The hyperfine interactions considered include five nuclear magnetic dipole terms and one nuclear electric quadrupole term. Nuclear-exchange symmetry is explicitly incorporated, and the final hyperfine-resolved parity-adapted Hamiltonian is constructed in a complete angular-momentum basis. After diagonalization of this Hamiltonian, hyperfine-resolved line lists can be generated using transition electric dipole and quadrupole moment curves. To validate the implementation, we apply the extended program to H2 and D2, as well as 14N2 and 14N2+, and compare the calculated results with those from previous experimental and theoretical work and from the perturbative program pgopher; good agreement is obtained in all cases.

Source: The Journal of Chemical Physics

DOI: 10.1063/5.0346970

Authors: Yide Yin, Sergei N. Yurchenko, Jonathan Tennyson

Institution: University College London

Language: English

Topic: Molecular Spectroscopy and Structure

Subfield: Spectroscopy

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,500

Funders: China Scholarship Council, Science and Technology Facilities Council