Der Einfluß der Überlappung in der Theorie der π-Elektronensysteme von HÜCKEL und HARTMANN-Reference-Cited by-同舟云学术

Der Einfluß der Überlappung in der Theorie der π-Elektronensysteme von HÜCKEL und HARTMANN

Published:1961-12-01 Issue:12 Volume:16 Page:1328-1333
ISSN:1865-7109
Container-title:Zeitschrift für Naturforschung A
language:en
Short-container-title:

Author:

Bingel W. A.¹,Preuss H.¹,Schmidtke H.-H.¹

Affiliation:

1. Aus dem Max-Planck-Institut für Physik und Astrophysik, München

Abstract

The simple MO—LCAO-method for alternant π-electron systems has been extended recently to include higher p π-orbitals. In this version of the MO-method- the pairing property between the energies and wave functions of the bonding and antibonding π-MO's is no longer correct, the level spacing of the antibonding MO's is now smaller than that of the bonding ones. This effect has been used to explain 1 the approximate constancy of the difference: 1st excitation energy—1st ionisation potential for a great number of molecules, which was observed by SCHEIBE 2. In the present work the influence of atomic overlap on the extended MO-theory is investigated.

Publisher

Walter de Gruyter GmbH

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy,Mathematical Physics

Link

https://www.degruyter.com/document/doi/10.1515/zna-1961-1205/pdf

Cited by 5 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. New Developments in the One-Electron Theory of π-Electron Systems;Advances in Chemical Physics;2007-03-14

2. Scheibe's rule and the SCF theory;Molecular Physics;1964-01

3. Die aussagen der lcao-methode mit vollständiger überlappung und berücksichtigung der torsion am beispiel des diphenyl-anthracens;Tetrahedron;1963-08

4. Beitr�ge zur Theorie der ?-Elektronensysteme von H�ckel und Hartmann;Theoretica Chimica Acta;1963

5. σ and π Electrons in theoretical organic chemistry;Fortschritte der Chemischen Forschung