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Main Author:	Nelson Flores Gallegos
Format:	Artículo científico
Language:	en
Published:	Sociedad Química de México 2008
Subjects:	Multidisciplinaria (Ciencias Naturales y Exactas) entanglement diatomic molecules Ab initio calculations Quantum Information Theory
Online Access:	https://www.redalyc.org/articulo.oa?id=47552104
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von Neumann Entropies Analysis in Hilbert Space for the Dissociation Processes of Homonuclear and Heteronuclear Diatomic Molecules Nelson Flores Gallegos Rodolfo O. Esquivel Multidisciplinaria (Ciencias Naturales y Exactas) entanglement diatomic molecules Ab initio calculations Quantum Information Theory Quantum Information Theory is a new field with potentialimplications for the conceptual foundations of Quantum Mechanicsthrough density matrices. In particular, information entropies inHilbert space representation are highly advantageous in contrastwith the ones in phase space representation since they can be easilycalculated for large systems. In this work, novel von Neumannconditional, mutual, and joint entropies are employed to analyze thedissociation process of small molecules, Cl2 and HCl, by using thespectral decomposition of the first reduced density matrix in naturalatomic orbital-based representation which allows us to assure rotationalinvariance, N- and v-representability in the Atoms-in-Molecules(AIM) scheme. Quantum information entropies permit to analyze thedissociation process through quantum mechanics concepts such aselectron correlation and entanglement, showing interesting criticalpoints which are not present in the energy profile, such as chargedepletion and accumulation, along with bond breaking regions. 2008 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47552104 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.1 Vol.52

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