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
Result code in IS VaVaI
Result on the web
—
DOI - Digital Object Identifier
—
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
Project
IAA4072403: Chemical structures from the analysis of pair density and related quantities
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Z - Vyzkumny zamer (s odkazem do CEZ)
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
—
Basic information
Result type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP
CF - Physical chemistry and theoretical chemistry
Year of implementation
2007