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A new chemical concept: Shape chemical potentials

Chan, Garnet Kin-Lic and Handy, Nicholas C. (1998) A new chemical concept: Shape chemical potentials. Journal of Chemical Physics, 109 (15). pp. 6287-6295. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20160708-143819437

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Abstract

Within the density functional formalism, we introduce the shape chemical potential μ_i(^n) for subsystems, which in the limiting case of point subsystems, is a local chemical potential μ^n(r). It describes the electron withdrawing/donating ability of specified density fragments. The shape chemical potential does not equalize between subsystems, and provides a powerful new method to identify and describe local features of molecular systems. We explore the formal properties of μ_i(^n) especially with respect to discontinuities, and reconcile our results with Sanderson’s principle. We also perform preliminary calculations on model systems of atoms in molecules, and atomic shell structure, demonstrating how μ_i(^n) and μ^n(r), identify and characterize chemical features as regions of different shape chemical potential. We present arguments that shell structure, and other chemical features, are not ever obtainable within Thomas–Fermi-type theories.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.477270DOIArticle
http://scitation.aip.org/content/aip/journal/jcp/109/15/10.1063/1.477270PublisherArticle
ORCID:
AuthorORCID
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 1998 American Institute of Physics. Received 16 April 1998; accepted 19 June 1998. G. K.-L. Chan acknowledges Professor J-P. Hansen and R. Daniel for interesting discussions.
Issue or Number:15
Record Number:CaltechAUTHORS:20160708-143819437
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20160708-143819437
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:68934
Collection:CaltechAUTHORS
Deposited By: Donna Wrublewski
Deposited On:09 Jul 2016 04:56
Last Modified:03 Oct 2019 10:17

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