Lower Bounds to Expectation Values: Two-Electron Atoms
- 15 January 1973
- journal article
- Published by Canadian Science Publishing in Canadian Journal of Chemistry
- Vol. 51 (2) , 260-264
- https://doi.org/10.1139/v73-038
Abstract
Weinhold's lower bound formulas are used on rather accurate wavefunctions for the 11S ground states of H−, He, and Li+, and the 21S and 23S excited states of He. The results are found to be of very high quality, as judged by comparison with the best available variational calculations, and can be used to rule out many of the values calculated by Scherr and Knight from high-order perturbation theory.Keywords
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