Application of interpolated potential energy surfaces to quantum reactive scattering
The accuracy of an interpolation approach to molecular potential energy surfaces for quantum reactive scattering is demonstrated by comparison of the quantum reaction probability for a model surface and its interpolated approximation. Effective convergence of an ab initio surface with the size of the interpolation data set is demonstrated for the reaction BeH+H2 → BeH2+H.
|Collections||ANU Research Publications|
|Source:||Journal of Chemical Physics|
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