Potential energy surface for the study of inelastic collisions between nonrigid CO and H2
- 1 March 1983
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 78 (5) , 2345-2354
- https://doi.org/10.1063/1.445034
Abstract
The electron gas model is employed to compute the first order part of the potential for the interaction between CO and H2. The intra‐ and intermolecular distances were varied over the range considered important for vibrationally inelastic scattering. The potential consisting of 4158 points is represented analytically by a spherical expansion for the angular part. The distance dependence of the expansion coefficients is given by polynomials. The isotropic second order dispersion energy was estimated from dipole oscillator strength distributions and sum rule ratios for CO and H2. The isotropic part of the complete potential thus obtained agrees better with results derived from molecular beam scattering data than previous potentials.Keywords
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