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6. On the use of Wannier functions in the molecular orbital theory of conjugated molecules

Author

Pugh, D.

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.

Published
1971
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