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

Abstract

The hydrogen exchange reaction in its H+D2(v=0,j=0)→HD(v′=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.