Accuracy of diatomic potential functions
The accuracy of previously proposed potential-energy functions for diatomic molecules has been tested against known RKR and ab initio data, where these data span a large fraction of the well depth. Systematic testing has revealed several forms which are more accurate than those proposed earlier for a given number of adjustable parameters. The most accurate functions allow the Morse curvature parameter to vary with the internuclear distance. Various higher-order series are also compared with respect to accuracy and stability, leading to general recommendations for the accurate fitting of diatomic potential-energy data.
|Journal||Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics|
Wright, J.S. (1988). Accuracy of diatomic potential functions. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 84(3), 219–226. doi:10.1039/F29888400219