Journal of Chemical Physics, Vol.110, No.1, 168-176, 1999
Six-dimensional quantum calculation of the intermolecular bound states for water dimer
We present results of six-dimensional bound-state calculations of the vibrations of rigid water dimer based on two older and two very recent potential energy surfaces. The calculations are done by a new sequential diagonalization-truncation approach using the symmetrized angular basis presented most recently by Althorpe and Clary [J. Chem. Phys. 101, 3603 (1994)] and a potential optimized discrete variable representation (DVR) in the monomer-monomer distance coordinate. The lowest ten or so states of each symmetry are apparently converged to 0.5 cm(-1) using a coupled angular basis of Wigner rotation functions with J(max) = 11 and m(max) = 5 on each monomer. The results differ significantly from the results presented by Leforestier Et al. [J. Chem. Phys. 106, 8527 (1997)] and demonstrate that the ASP-S potential yields more accurate tunneling splittings than the more recent ASP-Wx potentials [C. Millot et al., J. Phys. Chem. A 102, 754 (1998)].