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Chemical Physics Letters
Volume 396, Issues 4-6, 1 October 2004, Pages 404-409
 
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doi:10.1016/j.cplett.2004.08.067    How to Cite or Link Using DOI (Opens New Window)
Copyright © 2004 Elsevier B.V. All rights reserved.

Electronic polarization in quasilinear chains

Michael Springborga, Corresponding Author Contact Information, E-mail The Corresponding Author, Bernard Kirtmanb, E-mail The Corresponding Author and Yi Donga, E-mail The Corresponding Author

aDepartment of Physical Chemistry, University of Saarland, Im Stadtwald, Gebaude 5, 66123 Saarbrücken, Germany bDepartment of Chemistry and Biochemistry, University of California, Santa Barbara, CA 93106, USA

Received 30 July 2004; 
revised 13 August 2004. 
Available online 11 September 2004.

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Abstract

Starting with a finite k-mesh version of a well-known equation by Blount, we show how various definitions proposed for the polarization of long chains are related. Expressions used for infinite periodic chains in the ‘modern theory of polarization’ are thereby obtained along with a new single particle formulation. Separate intracellular and intercellular contributions to the polarization are identified and in application to infinite chains, the traditional sawtooth definition is found to be missing the latter. For a finite open chain the dipole moment depends upon how the chain is terminated, but the intracellular and intercellular polarization do not. All of these results are illustrated through calculations with a simple Hückel-like model.

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Chemical Physics Letters
Volume 396, Issues 4-6, 1 October 2004, Pages 404-409
 
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