ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Various floating one-center perturbation schemes are developed for H2+-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 H2+ 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.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560080113
