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  Decay Rate of Correlated Real-Space Delocalization Measures: Insights into Chemical Bonding and Mott Transitions from Hydrogen Chains

Gallo-Bueno, A., Kohout, M., & Martin Pendas, A. (2016). Decay Rate of Correlated Real-Space Delocalization Measures: Insights into Chemical Bonding and Mott Transitions from Hydrogen Chains. Journal of Chemical Theory and Computation, 12(7), 3053-3062. doi:10.1021/acs.jctc.6b00139.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002B-2470-0 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-9476-2
Genre: Journal Article

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 Creators:
Gallo-Bueno, A.1, Author
Kohout, M.2, Author              
Martin Pendas, A.1, Author
Affiliations:
1External Organizations, ou_persistent22              
2Miroslav Kohout, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863417              

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 Abstract: We study in this contribution the spatial decay rate of real-space localization and delocalization indices in correlated systems. To that end, we examine Hubbard and quantum chemical models of simple cyclic hydrogen chains, showing that all descriptors of delocalization converge quickly toward the infinite chain limits. It is then shown that the localization index may be understood as a generalization of the standard order parameter in Mott insulator transitions and that the origin of the enigmatic sigmoidal profile of delocalization indices in chemical bond-breaking processes lies in the nonlinear mapping between intersite distances and correlation parameters. Although the long-range asymptotic decay of delocalization indices is exponential, we show that as the correlation parameter decreases quantum mechanical interference sets in and a switch to an oscillating pattern, related to core chemical concepts such as resonance or mesomerism, appears.

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Language(s): eng - English
 Dates: 2016-06-022016-06-02
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: ISI: 000379703800006
DOI: 10.1021/acs.jctc.6b00139
 Degree: -

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Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 12 (7) Sequence Number: - Start / End Page: 3053 - 3062 Identifier: Other: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832