Experimental and quantum mechanical study of the H+D2 reaction near 0.5 eV:: The assessment of the H3 potential energy surfaces

The hydrogen exchange reaction in its H+D-2(upsilon=0,j=0)-->HD(upsilon'=0,j')+D isotopic variant has been investigated theoretically and experimentally at the collision energies 0.52 eV, 0.531 eV and 0.54 eV. A detailed comparison of converged quantum mechanical scattering calculations and state-to-state molecular beam experiments has allowed a direct assessment of the quality of the different ab initio potential energy surfaces used in the calculations, and strongly favors the newly refined version of the Boothroyd-Keogh-Martin-Peterson surface. The differences found in the calculations are traced back to slight differences in the topology of the potential energy surfaces. (C) 1998 American Institute of Physics. [S0021-9606(98)007 5-6].