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
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F07%3A00341491" target="_blank" >RIV/67985858:_____/07:00341491 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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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
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/IAA4072403" target="_blank" >IAA4072403: Chemical structures from the analysis of pair density and related quantities</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>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
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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
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UT code for WoS article
000250646400017
EID of the result in the Scopus database
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