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Title of Journal: J Math Chem

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Abbravation: Journal of Mathematical Chemistry

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Springer Netherlands

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DOI

10.1007/s10826-006-9063-8

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1572-8897

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Use of Harriman’s construction in determining mole

Authors: Roman F Nalewajski
Publish Date: 2012/09/28
Volume: 51, Issue: 1, Pages: 369-381
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Abstract

Informationtheoretic description of the electron probabilities and currents in molecules is extended to cover the complex amplitudes wave functions of quantum mechanics The classical information measures of Fisher and Shannon due to the probability/density distributions themselves are supplemented by the nonclassical terms generated by the wavefunction phase or the associated probability current The previous oneelectron development in such an entropic perspective on the molecular electronic structure is extended to cover Nelectron states by adopting the Harrimantype framework of equidensity orbitals This analysis emphasizes the phase part of electronic states which generates the probabilitycurrent density and the associated nonclassical entropy contributions which allow one to distinguish the information content of states generating the same electron density and differing in their current composition A complementary character of the Fisher and Shannon information measures is explored in the associated vertical densityconstrained information principles for determining the equilibrium state corresponding to the fixed groundstate electron density It is argued that the lowest “thermodynamic” state generally differs from the true ground state of the system by exhibiting the spacedependent phase and hence also the nonvanishing probability current linked to the system electron distributionThis article is published under an open access license Please check the Copyright Information section for details of this license and what reuse is permitted If your intended use exceeds what is permitted by the license or if you are unable to locate the licence and reuse information please contact the Rights and Permissions team

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