FOURIER PATH-INTEGRAL SIMULATIONS OF PARA-H-2 AND ORTHO-D-2 CLUSTERS

The Fourier path integral Monte Carlo method, applied here to (para-H2 )13 and (ortho-D2)13 clusters, is demonstrated to be very efficient fo r these systems with extensive quantum delocalization. A comparison is made between the finite temperature results obtained using the three most common parametrizations of the H2-H2 potential: the solid-state S ilvera-Goldman potential (Silvera, I.F., and Goldman, V. V., 1978, J. chem. Phys., 69, 4209), the gas-phase potential due to Buck et al. (Bu ck, U., Huisken, F., Kohlhase, A., Otten, D., and Schaefer, J., 1983, J. chem. Phys., 81, 3500), and the Lennard-Jones potential.