Die Lösung des quantenmechanischen Zwei-Elektronenproblems durch unmittelbare Bestimmung der natürlichen Einelektronenfunktionen View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

1963-01

AUTHORS

Werner Kutzelnigg

ABSTRACT

Die Konvergenzschwierigkeiten bei der Methode der Konfigurationswechselwirkung lassen sich überwinden, wenn man als Basis die von Löwdin definierten natürlichen Einelektronenfunktionen (NO) verwendet. Diese lassen sich im Zweielektronenfall verhältnismäßig einfach als Lösungen eines Systems von Integrodifferentialgleichungen iterativ berechnen, wobei das anschauliche Hartree-Fock-Schema als erste Näherung dient. Eine Diskussion der Entartung der Dichtematrix 1. Ordnung und der Symmetrieeigenschaften der NO legt verschiedene Ansätze und entsprechend verschiedene Gleichungssysteme für einen Singlett-Grundzustand, einen nicht-symmetrischen Singlett- und einen Triplett-Zustand nahe. More... »

PAGES

327-342

References to SciGraph publications

Journal

TITLE

Theoretical Chemistry Accounts

ISSUE

4

VOLUME

1

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/bf00528764

DOI

http://dx.doi.org/10.1007/bf00528764

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1013456243


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