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Interactions in polar media. I. Interparticle interaction energy

Marcus, R. A. (1963) Interactions in polar media. I. Interparticle interaction energy. Journal of Chemical Physics, 38 (6). pp. 1335-1340. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:MARjcp63a

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Abstract

Using permanent plus induced charge distributions on particles a Hartree method is used to compute the polar contribution to the interparticle interaction energy. Each particle may be a single molecule or a collection of molecules, a whole electrode or an entire medium for example. The total interparticle interaction energy is taken to be the sum of this polar term and of an interparticle electron correlation term. The second of these includes effects due to interparticle London dispersion and exchange repulsion forces. A symmetry property associated with a quantum mechanical operator characterizing the induced charge distribution is obtained in a compact way using a projection operator. The polar term is also calculated from classical electrostatics and shown to be the same as the one above. The present work is a generalization of earlier treatments in which the particles were single molecules interacting via permanent and induced dipoles.An application of this work is the more general formulation of theories associated with polar interactions in condensed phases, such as the theory of electron transfer rates in solution and at electrodes, and the theory of electronic spectral shifts and band broadening of polar solutes in polar media.


Item Type:Article
Related URLs:
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http://dx.doi.org/10.1063/1.1733854DOIUNSPECIFIED
http://link.aip.org/link/?JCPSA6/38/1335/1PublisherUNSPECIFIED
Additional Information:© 1963 American Institute of Physics. Received 15 November 1962. This research was supported by the Alfred P. Sloan Foundation and the National Science Foundation. A portion of it was performed at the Courant Institute of Mathematical Sciences, New York University, under the tenure of a National Science Foundation Senior Post-Doctoral Fellowship.
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Alfred P. Sloan FoundationUNSPECIFIED
National Science FoundationUNSPECIFIED
Record Number:CaltechAUTHORS:MARjcp63a
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:MARjcp63a
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:11519
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:07 Sep 2008 03:41
Last Modified:26 Dec 2012 10:15

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