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Orbital entanglement in bond-formation processes

Boguslawski, K. and Tecmer, P. and Barcza, Gergely and Legeza, Örs and Reiher, M. (2013) Orbital entanglement in bond-formation processes. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (7). pp. 2959-2973. ISSN 1549-9618

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Abstract

The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multi-reference approaches for this purpose, various diagnostic tools have been developed. In this work, we elaborate on our previous observation [J. Phys. Chem. Lett. 3, 3129 (2012)] that one- and two-orbital-based entanglement measures provide quantitative means for the assess- ment and classification of electron correlation effects among molecular orbitals. The dissociation behavior of some prototypical diatomic molecules features all types of correlation effects relevant for chemical bonding. We demonstrate that our entan- glement analysis is convenient to dissect these electron correlation effects and to provide a conceptual understanding of bond-forming and bond-breaking processes from the point of view of quantum information theory.

Item Type: Article
Subjects: Q Science / természettudomány > QC Physics / fizika
Q Science / természettudomány > QD Chemistry / kémia
SWORD Depositor: MTMT SWORD
Depositing User: MTMT SWORD
Date Deposited: 17 Jun 2024 13:21
Last Modified: 17 Jun 2024 13:21
URI: https://real.mtak.hu/id/eprint/197672

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