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Notes on hydrogenic Gaussian lobe functions

✍ Scribed by Marten J. Ten Hoor

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
464 KB
Volume
17
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The Gaussian lobe representation of 2__p__ and 3__d__~xy~ 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 2__p__ function gives a better energy value than Poshusta's tetrahedral one.

πŸ“œ SIMILAR VOLUMES

Tetrahedral Gaussian Lobe Functions
Tetrahedral Gaussian Lobe Functions
✍ R. D. Poshusta πŸ“‚ Article πŸ“… 1977 πŸ› John Wiley and Sons 🌐 English βš– 87 KB
Gaussian expansions of hydrogenic functi
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✍ Marten J. Ten Hoor πŸ“‚ Article πŸ“… 1980 πŸ› John Wiley and Sons 🌐 English βš– 441 KB

## Abstract Fully optimized lengthy Gaussian expansions of hydrogenic 1__s__ and 2__p__~__z__~ functions have been practically reproduced by generating the variational parameters by means of suitably chosen functions involving only few parameters. Hydrogenic 3__d__~__xy__~ and 4__f__~__xyz__~ funct

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✍ H. Le Rouzo πŸ“‚ Article πŸ“… 1981 πŸ› John Wiley and Sons 🌐 English βš– 697 KB

## Abstract Highly angularly dependent axial Gaussian‐lobe orbitals (AGLO) (up to __L__ = 5) are presented. The angular and radial optimizations of these functions have been realized on the ground of theoretical frameworks, previously reported in the literature and somewhat extended here. The numer