Die Lösung der Schrödinger-Gleichung als eindimensionales Problem. III. Einelektronsysteme mit verbesserten Diskretisierungsmethoden

Autor:	M. Pernpointner, H. Preuß
Rok vydání:	1996
Předmět:	General Physics and Astronomy Physical and Theoretical Chemistry Mathematical Physics
Zdroj:	Zeitschrift für Naturforschung A. 51:257-266
ISSN:	1865-7109 0932-0784
DOI:	10.1515/zna-1996-0405
Popis:	After the calculations on one-electron atoms with simple discretization methods in part II of this work, more powerful techniques are presented here. The method of ARICKX was transferred to our one-dimensional calculations, and a fast „energy profile method" is used with which the excited states of one-electron atoms can be reproduced with high accuracy. The simplest polyatomic particle, H+ 2, can be integrated into the formalism without any difficulties because of the general applicability of the integral kernel. Good results are available for this system, and a geometry optimization yields the same core distance as given in the literature.
Databáze:	OpenAIRE
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