Notes on hydrogenic Gaussian lobe functions

The Gaussian lobe representation of 2p and 3dxy functions of a one‐electron atom has been reconsidered. Contrary to earlier results, it has been found that the minimum energy associated with the simplest case of these functions is reached when the expansion centers coincide with the nucleus. This al...

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Veröffentlicht in:International journal of quantum chemistry 1980-04, Vol.17 (4), p.631-642
1. Verfasser: Hoor, Marten J. Ten
Format: Artikel
Sprache:eng
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Zusammenfassung:The Gaussian lobe representation of 2p and 3dxy functions of a one‐electron atom has been reconsidered. Contrary to earlier results, it has been found that the minimum energy associated with the simplest case of these functions is reached when the expansion centers coincide with the nucleus. This also seems to be true for representations with larger expansion lengths. Under similar conditions, Whitten's octahedral representation of the 2p function gives a better energy value than Poshusta's tetrahedral one.
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.560170405