A potential energy surface for the Li+HCl reaction

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Abstract
The potential energy surface for the Li+HCl reaction has been calculated by performing UHF/CI ab initio computations for a large number of molecular geometries. To make the surface suitable for dynamical studies, the analytical interpolation of the CI points has been performed using a multi‐body expansion of the potential and bond order variables with constraints on diatom asymptotic and transition state energies. To test the quality of the potential surface an investigation of its dynamical properties has been carried out using quasiclassical trajectories. Calculated scattering quantities have been compared to experiment.