Experimental Born-Oppenheimer potential for the X1Σ+ ground state of HeH+:: Comparison with the ab initio potential

All literature on vibration-rotational and pure rotational transition energies for the X(1)Sigma(+) state.of (HeH+)-He-4, (HeH+)-He-3, (HeD+)-He-4 and (HeD+)-He-3 have been employed in a direct least-squares fit of the radially dependent Hamiltonian. The Born-Oppenheimer potential is represented by a modified Lennard-Jones function that provides for correct behavior in the near dissociation long-range region. Only 19 adjustable parameters were required to represent the 166 measured transition energies, which are reproduced almost to within the measurement accuracies. The fitted potential and Born-Oppenheimer breakdown functions are shown to be in good agreement with the results of nb initio calculations. The results are used to obtain high-order centrifugal distortion constants as well as level widths for quasi-bound levels. (C) 1999 Academic Press.