Domain Averaged Fermi Hole Analysis for Open-Shell Systems
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F09%3A00326117" target="_blank" >RIV/67985858:_____/09:00326117 - 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
Domain Averaged Fermi Hole Analysis for Open-Shell Systems
Original language description
The paper reports the extension of the new original methodology for the analysis and visualization of the bonding interactions, known as the analysis of domain averaged Fermi holes (DAFH), to open shell systems. The proposed generalization is based on straightforward reformulation of the original approach within the framework of unrestricted Hartree-Fock (UHF) and/or Kohn-Sham (UKS) level of the theory. The application of the new methodology is demonstrated on the detailed analysis of the picture of thebonding in several simple systems involving doublet state of radical-cation NH3(+) and triplet ground state of the O2 molecule.
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/GA203%2F09%2F0118" target="_blank" >GA203/09/0118: Modern theoretical tools for the analysis of chemical bonding</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2009
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
113
Issue of the periodical within the volume
19
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
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UT code for WoS article
000265887700037
EID of the result in the Scopus database
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