Philosophical Transactions of the Royal Society of London Series A Mathematical and Physical Sciences · 1973 · 199 citations · 0 references
Natural SciencesPhysicsMolecular PhysicsNuclear PhysicsQuantum MechanicsInteratomic PotentialsMolecular Energy LevelsElectronic Energy LevelsNuclear PotentialsPotential Energy Curves
Abstract A special non-crossing rule for the potential curves of one-electron diatomic molecules is proved and then used to correlate united atom and separated atom states. A new technique for finding the asymptotic expansion of the electronic energy W in inverse powers of the internuclear distance R is developed and the expansion of W is found through 0(1/R6), with the coefficients expressed in terms of the nuclear charges and separated atom quantum numbers. Exponentially small corrections to the asymptotic expansion are evaluated and the g-u homonuclear and quasi-crossing heteronuclear energy splittings are discussed.