Hyperfine rovibrational states of H${}_3^{+}$ in a weak external magnetic field

Abstract

Rovibrational energies, wave functions, and Raman transition moments are reported for the lowest-energy states of the H${}_3^{+}$ molecular ion including the magnetic couplings of the proton spins and molecular rotation in the presence of a weak external magnetic field. The rovibrational-hyperfine-Zeeman Hamiltonian matrix is constructed and diagonalized using the rovibrational eigenstates and the proton spin functions. The developed methodology can be used to compute hyperfine-Zeeman effects also for higher-energy rovibrational excitations of H${}_3^{+}$ and other polyatomic molecules. These developments will guide future experiments extending quantum logic spectroscopy to polyatomic systems.