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Rodolfo O. Esquivel, Moyocoyani Molina-Espíritu, Jesús S. Dehesa, Juan Carlos Angulo and Juan Antolín Concurrent phenomena at the transition region of selected elementary chemical reactions: An information-theoretical complexity analysis International Journal of Quantum Chemistry 112

Version of Record online: 8 JUN 2012 | DOI: 10.1002/qua.24219

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Information-theoretic measures can provide simple pictorial chemical descriptions of atoms and molecules. In the case of the simplest hydrogen abstraction and exchange reaction, the information-theoretic complexity analysis of the one-particle density, performed in position and momentum spaces, predicts all the chemically significant aspects associated with the reaction, i.e., reactant/product, bond cleavage energy, bond breaking/forming, accumulation/releasing energy, and the transition state regions.

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