Floating one‐center perturbation treatments for H‐like molecules based on screened hydrogen atom or molecular puff unperturbed problems

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Abstract
Various floating one‐center perturbation schemes are developed for H‐like molecules. Previous work for the ‘1s’ hydrogen atom approach is extended through third order in the energy. In the molecular puff approach an exact ‘closed form’ solution is obtained for the zeroth‐order problem, which corresponds to a double layer molecular puff. Semianalytical results for the first‐order correction to the floating molecular puff wave function and for the energy through third order are developed which offer a convenient alternative to previous approaches. Explicit calculations for ground state H show that for R > 3aO the ‘1s’ and the more complicated ‘puff’ treatments are equivalent and that neither the ‘1s’nor the molecular puff function is an adequate zeroth‐order wave function for the important intermediate values of R. The usefulness of some of these methods in a variety of problems, where one‐center zeroth‐order wave functions do appear to be adequate, is discussed briefly.

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