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|Title:||Polarization, reactivity and quantum molecular capacitance: From electrostatics to density functional theory|
|Keywords:||Theoretical chemistry;Density functional calculations;Polarization;Chemical reactivity;Electrostatics;Quantum molecular capacitance;Fukui function|
|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.|
|Appears in Collections:||IJC-A Vol.53A(08-09) [August-September 2014]|
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|IJCA 53A(8-9) 1052-1057.pdf||89.24 kB||Adobe PDF||View/Open|
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