Configuration localized Morse wave functions: Application to vibrational transitions in anharmonic diatomic molecules

Abstract

The bound states of a Morse potential are described in terms of a basis of states that are characterized for being eigenstates of the Morse variable. These states are strongly localized in configuration space; thus they are called configuration localized Morse (CLM) wave functions. These are shown to provide a powerful tool to calculate analytically, to a good approximation, matrix elements of arbitrary functions of the interatomic separation between vibrational states of anharmonic diatomic molecules. Applications of CLM wave functions to the calculation of vibrational transitions in HF and DF diatomic molecules are presented.