Distance Analysis of Molecular Electron Densities

INFORMATION-DISTANCE ANALYSIS OF MOLECULAR ELECTRON DENSITIES 

An important property of the stockholder molecular fragments is manifested by their equalization of the local values of a given measure of the entropy deficiency density at the corresponding global value, for the system as a whole [30,33]. An example of such locally equalized information quantities are the subsystem-independent local enhancement factors of the Hirshfeld subsystem densities (equation (91a))  

This implies an equalization of all functions of wa(r), e.g., of the Kullback-Leibler (directed divergence) integrands Aha(r) (equations (92) and (93)) per 

An alternative measure of the subsystem local information distance relative to the corresponding reference density is defined by the entropy deficiency intensive conjugate of the fragment electron density ( extensive state-function). The Kullback-Lei bier functional of equations (92) and (93) gives  

Several approximate, semi-quantitative relations linking the above information-distance densities with the density difference function Ap(r) have been derived and numerically tested for selected linear molecules [29,30]. Since the molecular density is in general only slightly changed relative to the promolecular reference density, as a result of the mainly valence shell, minor reconstruction of the electron distribution, 

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R.F. Nalewajski, E. 6witka, A. Michalak, Information distance analysis of molecular electron densities, Int. J. Quantum Chem. 87 (2002) 198. 

Information-distance analysis of molecular electron densities 165... 

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