Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics · 1974 · 257 citations · 0 references
Natural SciencesChemistryPhysicsMolecular PhysicsPhysical ChemistryTheoretical ChemistryAb Initio MethodsChemical PotentialDiatomic MoleculesInteratomic PotentialsMolecular Orbital TheoryPotential Energy SurfacesAnalytic Potential Energy SurfacesBonding In Diatomic MoleculesGround State PropertiesMolecular Force ConstantsMolecular Potential Energy SurfacesPotential Energy CurvesPotential Energy Functions
An analytic potential for stable states of diatomic molecules is proposed V=–De(1 +a1r+a2r2+a3r3)e–a1r. The constants a1, a2 and a3 are obtained from the harmonic, cubic and quartic force constants. The potential is shown to be superior to the Hulburt–Hirschfelder potential when tested on a least-squares basis against the spectroscopic RKR potential.