Reduced-dimension quantum calculations for molecule-surface reactions

We demonstrate the application of reduced dimensionality quantum scattering calculations to multidimensional molecule-surface reactions. Using hyperspherical coordinates, we solve a 2D Hamiltonian for H2 dissociation on a model metal surface, and show how a third dimension may be approximated by considering the minimum energy geometry and adding a zero-point energy term to the new 2D Hamiltonian. Calculations of reaction probabilities using this approach for 3D dissociation of H2 on Ni(100) agree well with those obtained using more expensive exact methods.