Direct Determination of Intermolecular Potential Parameters from Scattering Phase Shifts

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Abstract
Numerical methods have been developed for the direct determination of the parameters of intermolecular potential functions from scattering phase shifts, using the WKB expression for the phase shifts. Four potential functions were investigated, ranging in sophistication from the simple square‐well model to a function with five adjustable parameters. Although the complexity of the calculations increased as the potential function became more complicated, the availability of an IBM 7090 computer made it possible to use numerical methods with considerable success. The computing time was reduced to less than 15 sec per iterative cycle for the five‐parameter potential.

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