Ab Initio Ro-Vibrational Structure of the C2? Isotopes of H2O+

Abstract

The ro-vibrational structures of the C2" isotopes ofH20+ have been calculated from variational solution of the normal coordinate Eckart-Watson Hamiltonian. The calculations use the discrete ab initio potential energy surface of Weis et al. (1989). Where comparisons can be made, the assignment of the vibrational states is in excellent agreement with experiment and with the ab initio variational calculation of Weis et al., who utilised a different force field and an internal coordinate nuclear Hamiltonian (instead of the Eckart-Watson Hamiltonian). Furthermore, the calculated rotational levels of the ground and the first excited vibrational states of H20+ and D20+ are in excellent agreement with experiment.