Use of Pade approximants in the construction of diabatic potential energy curves for ionic molecules

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Abstract
For most ionic molecules, sufficient experimental information is not available for the construction of an RKR potential curve; thus, model potentials have been employed which use some of the experimental information in their construction (e.g., Born‐Mayer and Rittner potentials). In this paper, we present a simple method for constructing model potential curves which allows one to use all the available experimental information and to easily incorporate new information as it becomes available. This method, employing a Padé approximant technique, is capable of predicting the value of higher Dunham coefficients to within experimental accuracy from a knowledge of the lower ones. Consequently, it also predicts some spectroscopic properties from a knowledge of other data to much better accuracy than the Rittner or Born‐Mayer models.