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Title

USING THE GRADIENT KINETIC ENERGY DENSITY IN MOLECULAR PARTITIONING: NEW APPROACH IN AIM

Pages

 Start Page | End Page

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Abstract

 INTRODUCTION: ALTHOUGH IN AIM THEORY [1] EACH ATOM OR NUCLEUS IS ASSOCIATED WITH A DETERMINED SPATIAL DOMAIN DELIMITED BY A SURFACE, BUT IN SOME CASES IT ALSO PREDICTS THE EXISTENCE OF LOCAL MAXIMA OF ELECTRON DENSITY AT POINTS DISTINCT FROM NUCLEAR POSITIONS, CALLEDNON-NUCLEAR ATTRACTORS (NNAS) [2]. THE OCCURRENCE OF NNAS HAMPERS THE INTERPRETATION OF DECOMPOSITION OF THE MOLECULAR PROPERTIES.THEREFORE THE APPEARANCE OF NNAS BREAKS THE ONE-TO-ONE CORRESPONDENCE BETWEEN ATOMS AND BADER DOMAINS. HERE IT IS ATTEMPTED TO PARTITION A MOLECULE TO ITS INDIVIDUAL BASINS USING THEGRADIENT KINETIC ENERGY DENSITYINSTEAD OF CHARGE DENSITY TO REMOVE THIS DIFFICULTY.

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