QUANTUM-MECHANICAL REACTIVE SCATTERING USING A HIGH-PERFORMANCE DISTRIBUTED-MEMORY PARALLEL COMPUTER

We have performed accurate three-dimensional quantum mechanical reactive scattering calculations for the H + H2 system on the Caltech/JPL Mark IIIfp 64 processor hypercube, using the method of symmetrized hyperspherical coordinates and local hyperspherical surface functions. The results and timing obtained demonstrate that such distributed memory parallel architectures are competitive with the CRAY X-MP, CRAY 2 and CRAY Y-MP supercomputers and should allow the study of larger, more complicated chemical systems. In addition, we show that a selection rule for scattering resonances developed previously and tested for J = 0, 1 resonances is also satisfied by the J = 2 resonances obtained in the present calculations. © 1990.