Journal of Chemical Physics, Vol.108, No.7, 2837-2846, 1998
Sub-microhartree accuracy potential energy surface for H-3(+) including adiabatic and relativistic effects. II. Rovibrational analysis for H-3(+) and D-3(+)
The 69 potential energy points of H-3(+) computed by Cencek et al. [J. Chem. Phys., 108, 2831 (1998), preceding paper] have been fitted to an analytical potential energy surface (PES). Rovibrational frequencies have been derived for the symmetric H-3(+) and D-3(+) isotopomers. A comparison with experiment shows residual discrepancies of a few tenths of cm(-1) which can be ascribed mainly to nonadiabatic effects.