Fully coupled six-dimensional calculations of the water dimer vibration-rotation-tunneling states with split Wigner pseudospectral approach. II. Improvements and tests of additional potentials

The SWPS method is improved by the addition of H. E. G. contractions for ge nerating a more compact basis. An error in the definition of the internal f ragment axis system used in our previous calculation is described and corre cted. Fully coupled 6D (rigid monomers) VRT states are computed for several new water dimer potential surfaces and compared with experiment and our ea rlier SWPS results. This work sets the stage for refinement of such potenti al surfaces via regression analysis of VRT spectroscopic data. (C) 1999 Ame rican Institute of Physics. [S0021-9606(99)00413-4].