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ACS: Intermolecular Potential from RT Cross-Sections

Reference

Osborne, M. A. & McCaffery, A. J. Recovery of the Intermolecular Potential from Inelastic Transfer Cross Sections. J. Phys. Chem. 100, 13346–13347 (1996)

Date

1996

We report a method through which experimental rotational transfer (RT) data may be transformed to yield contours of the intermolecular potential. This “inversion” is achieved by fitting state-to-state integral cross sections for well-defined collision energies to an angular momentum (AM) transfer function which expresses the probability of direct conversion of linear to angular momentum. The parameters of this function are directly relatable to the repulsive intermolecular potential. The method is verified by recovering contours of an ab initio potential. The contour dimensions are returned with good accuracy while the average anisotropy is within 2%.

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