Studies on dissociation energies of diatomic molecules using vibrational spectroscopic constants

Abstract

New analytical expression and numerical approach are suggested to calculate dissociation energies D e of diatomic molecular states using an extreme value method (EVM). Studies on some electronic states of OH, BH, N 2 , Br 2 , ClF and CO molecules show that the accuracy of the EVM dissociation energies depends on the number of correct vibrational constants used in the calculations. The convergence qualities of D e are suggested to be an alternative physical criterion to measure the qualities of the various sets of vibrational constants from different literature for the same diatomic state.