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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

Result description

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 featuressuch 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 moreconventional homopolar bond, such as the one in H2.

Keywords

chemical bondingdomain averaged fermi holenon-nuclear attractors

The result's identifiers

Alternative languages

  • Result language

    angličtina

  • Original language name

    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

  • Original language description

    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 featuressuch 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 moreconventional homopolar bond, such as the one in H2.

  • Czech name

  • Czech description

Classification

  • Type

    Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    CF - Physical chemistry and theoretical chemistry

  • OECD FORD branch

Result continuities

Others

  • Publication year

    2007

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Journal of Physical Chemistry A

  • ISSN

    1089-5639

  • e-ISSN

  • Volume of the periodical

    111

  • Issue of the periodical within the volume

    44

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    8

  • Pages from-to

  • UT code for WoS article

    000250646400017

  • EID of the result in the Scopus database