SUB-MICROHARTREE ACCURACY POTENTIAL-ENERGY SURFACE FOR H-3(- II - ROVIBRATIONAL ANALYSIS FOR H-3(+) AND D-3(+)() INCLUDING ADIABATIC AND RELATIVISTIC EFFECTS )
R. Jaquet et al., SUB-MICROHARTREE ACCURACY POTENTIAL-ENERGY SURFACE FOR H-3(- II - ROVIBRATIONAL ANALYSIS FOR H-3(+) AND D-3(+)() INCLUDING ADIABATIC AND RELATIVISTIC EFFECTS ), The Journal of chemical physics, 108(7), 1998, pp. 2837-2846
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 a
n 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 tenth
s of cm(-1) which can be ascribed mainly to nonadiabatic effects. (C)
1998 American Institute of Physics.