An extended Lennard-Jones potential energy function for diatomic molecules: Application to ground electronic states

摘要: Abstract A new simple analytical diatomic potential energy function that can be considered an extension of the prototypical Lennard-Jones model is proposed and tested. Five- six-parameter models are these easily constructed from widely available low-order vibrational–rotational constants dissociation energy. Accuracy tests carried out on ground electronic states sixteen molecules. The found to more accurate than other few-parameter for energy, has accuracy comparable modern high-level ab initio functions.