Atomic decomposition of conceptual DFT descriptors: application to proton transfer reactions.


In this study, we present an atomic decomposition, in principle exact, at any point on a given reaction path, of the molecular energy, reaction force and reaction flux, which is based on Bader's atoms-in-molecules theory and on Pendás' interacting quantum atoms scheme. This decomposition enables the assessment of the importance and the contribution of each… (More)
DOI: 10.1039/c5cp01515d

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