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Probing electron correlation in molecules via quantum fluxes

  • We present quantum simulations of a vibrating hydrogen molecule H-2 and address the issue of electron correlation. After appropriately setting the frame and the observer plane, we were able to determine precisely the number of electrons and nuclei which actually flow by evaluating electronic and nuclear fluxes. This calculation is repeated for three levels of quantum chemistry, for which we account for no correlation, Hartree-Fock, static correlation, and dynamic correlation. Exciting each of these systems with the same amount of energy, we show that the electron correlation can be revealed with the knowledge of quantum fluxes. This is evidenced by a clear sensitivity of these fluxes to electron correlation. In particular, we find that this correlation remarkably enhances more electronic yield than the nuclear one. It turns out that less electrons accompany the nuclei in Hartree-Fock than in the correlation cases.

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Author:A. Kenfack, Shiladitya Banerjee, Beate Paulus
ISSN:1050-2947 (print)
Parent Title (English):Physical review : A, Atomic, molecular, and optical physics
Publisher:American Physical Society
Place of publication:College Park
Document Type:Article
Year of first Publication:2012
Year of Completion:2012
Release Date:2017/03/26
Funder:Freie Universitat Berlin, via the Center for Scientific Simulation; Freie Universitat Berlin, via the Center of International Collaboration
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer Review:Referiert