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Anatomy of Bond Formation. Domain-Averaged Fermi holes as a Tool for the Study of the Nature of the Chemical Bonding in Li2, Li4 and F2
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SYSNO ASEP 0341491 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Anatomy of Bond Formation. Domain-Averaged Fermi holes as a Tool for the Study of the Nature of the Chemical Bonding in Li2, Li4 and F2 Author(s) Ponec, Robert (UCHP-M) RID, ORCID, SAI
Cooper, D.L. (GB)Source Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 111, č. 44 (2007), s. 11294-11301Number of pages 8 s. Language eng - English Country US - United States Keywords chemical bonding ; domain averaged fermi hole ; non-nuclear attractors Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects IAA4072403 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40720504 - UCHP-M (2005-2011) UT WOS 000250646400017 DOI 10.1021/jp070817f Annotation Domain-averaged Fermi hole (DAFH) analysis represents a relatively new strategy for extracting useful new insights into electronic structure and bonding from correlated wave functions. We analyze a full-valence CASSCF description of the Li4 rhombus, in order to discern the role played by the domains of the non-nuclear attractors in the sharing of the valence electrons. Similarly we examine the electron reorganization that accompanies the bond dissociation process in the Li2 molecule, which also features such a non-nuclear attractor for a significant range of nuclear separations. We also investigate the breaking of the relatively weak F F bond in F2, in order to determine the extent to which the DAFH analysis of such a system differs from that of a more conventional homopolar bond, such as the one in H2. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2010
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