N2–Kr interaction: A multiproperty analysis
- 8 April 1995
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 102 (14) , 5752-5760
- https://doi.org/10.1063/1.469306
Abstract
An earlier anisotropic N2–Kr potential energy surface [Chem. Phys. Lett. 88, 197 (1982)] of Lennard‐Jones form, obtained by inversion of molecular beam differential scattering data, has been found to provide calculated transport–relaxation phenomena in good agreement with experiment, but leads to calculated second interaction virial coefficients which are significantly too low, and does not provide adequate agreement with recent microwave van der Waals spectral data. A modification of this surface to include a recent ab initio determination of the C6 dispersion coefficient, and to bring in the virial and microwave data, gives a new potential surface that is in good agreement with all available experimental data.Keywords
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