Generalized interatomic pair-potential function
Chemical Physics Letters, 605–606 (0):
137 - 146 (June 2014)DOI: http://dx.doi.org/10.1016/j.cplett.2014.05.021
Abstract
Based on a three-parameter molecular orbital-type pair-potential function, we have proposed a generalized interatomic pair-potential function. This new function has been demonstrated to be able to describe accurately and adequately the potentials of the metastable diatomic dications (e.g., View the MathML sourceHe2++, BeH++, AlH++), and the ground states of covalent bonding systems (e.g., H2, Si2, HCl, NO, LiH, HeH+, and View the MathML sourceHe2+), ionic bonding systems (e.g., NaCl), and van der Waals weakly binding systems (e.g., rare-gas, alkaline-earth, group 12, rare-gas metal dimers, and rare-gas halides).