On the use of Wannier functions in the molecular orbital theory of conjugated molecules
- 1 January 1971
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 22 (5) , 773-780
- https://doi.org/10.1080/00268977100103091
Abstract
It is suggested that the method of Wannier functions could be used advantageously in connection with the π-electron problem in long polyenes. The question of the localization of the Wannier functions is discussed and formulae are derived for the matrix elements. The use of the method is demonstrated by an application to the benzene molecule.Keywords
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