Rotation-vibrational states of H₂D⁺ using hyperspherical coordinates and harmonics

Abstract

Using the highly accurate Röhse-Kutzelnigg-Jaquet-Klopper potential surface the band origins up to 9000 cm^-1 have been calculated for H₂D⁺. Ro-vibrational term values have been calculated up to J = 12 for the vibrational ground state, up to J = 8 for the singly excited states and up to J = 4 for the doubly excited states. The relation between exact hyperspherical quantum numbers and the usual spectroscopic quantum numbers is discussed and the results obtained are compared with the available experimentally observed transition energies. As many of the calculated terms have not been observed yet, the data presented should aid experimental assignments.