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Charge sensitivity approach to electronic structure and chemical reactivity
Authors: ---
ISBN: 9812831002 9789812831002 9810222459 9789810222451 Year: 1997 Publisher: Singapore River Edge, NJ World Scientific

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Abstract

Charge Sensitivity Analysis (CSA) represents a linear response treatment of molecular systems, based upon the chemical potential and hardness/softness concepts established within density functional theory (DFT). Recently, it has been shown to provide an attractive framework leading to novel approaches to chemical reactivity of open systems. The monograph presents the conceptual and methodological basis of the CSA covering its DFT roots, alternative resolutions and representations, sensitivities of closed and open atomic and molecular systems, charge stability criteria and relaxational effects

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