Diatomic molecule data for parametric methods.: I

A survey of experimental and theoretical data for all diatomic molecules X-Y of first, second, and third rows of the Periodic Table elements has been carried out. These data are required for parameterization of new methods based on simulation techniques. Dissociation energies, equilibrium bond distances, vibrational frequencies, and electronic states are presented for all possible combinations from H through Ar (171 molecules). Only neutral systems in the ground state have been treated except in the case of slightly stable molecules where positively charged and excited states have also been considered. When data are not available in the literature, theoretical calculations are performed using a DFT approach. (c) 2005 Elsevier B.V. All rights reserved.