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Notes on hydrogenic Gaussian lobe functions
Author(s) -
Hoor Marten J. Ten
Publication year - 1980
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560170405
Subject(s) - gaussian , representation (politics) , octahedron , atom (system on chip) , lobe , function (biology) , tetrahedron , energy (signal processing) , physics , gaussian function , atomic physics , chemistry , mathematical physics , quantum mechanics , computational chemistry , mathematics , geometry , computer science , anatomy , biology , ion , evolutionary biology , politics , political science , law , embedded system
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.