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Perturbation‐Theoretic Approach To Potential‐Energy Curves Of Diatomic Molecules, Robert Parr, Ronald White

Center for Advanced Mineral and Metallurgical Processing (CAMP)

A perturbation theory is developed whereby the diatomic molecular potential energy W(R) as a function of the internuclear distance R is expressed, for R near R_e, as a power series in the parameter λ = 1 − (R_e/R), W(λ) = w₀ + ∑ (w_n − w_n-1)λ^n.

Truncations of this series have the form of finite power series in R⁻¹. The quantities w_n are obtained simply as perturbation energies for a purely kinetic‐energy perturbation at R_e, by setting up the problem in confocal elliptic coordinates, in …