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Title: Polarization, reactivity and quantum molecular capacitance: From electrostatics to density functional theory
Authors: Delarue, Patrice
Senet, Patrick
Keywords: Theoretical chemistry;Density functional calculations;Polarization;Chemical reactivity;Electrostatics;Quantum molecular capacitance;Fukui function
Issue Date: Aug-2014
Publisher: NISCAIR-CSIR, India
Abstract: The charge distribution induced by an inhomogeneous electric potential applied to a molecule is in fact the sum of two terms: polarization (localized) and chemical (delocalized) charge distributions. The chemical induced charge distribution is proportional to the inhomogeneous response of the molecule to an electron transfer (Fukui function). Analogy with the electrostatic Thomson theorem for the perfect conductors permits to define the quantum molecular capacitance.
Page(s): 1052-1057
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.53A(08-09) [August-September 2014]

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