Abstract
A new and flexible function to represent the potential energy interactions of diatomic systems for the whole domain of internuclear separations is proposed. This function is a member of a family of functions containing a product of an exponential and a polynomial. A method for generating the parameters of the new potential as a function of Dunham’s parameters is described, without any fitting procedure. Coefficients for 22 selected diatomic systems with elements from the first to the sixth rows, including some ground and excited electronic states, are presented. To quantify the accuracy of the so constructed potential energy functions, the least-squares Z-test method, proposed by Murrell and Sorbie, is used. Furthermore, main spectroscopic parameters are calculated and compared with available data.
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