About: Domain Averaged Fermi Hole Analysis for Open-Shell Systems

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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 the bonding in several simple systems involving doublet state of radical-cation NH3(+) and triplet ground state of the O2 molecule. 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 the bonding in several simple systems involving doublet state of radical-cation NH3(+) and triplet ground state of the O2 molecule. (en)
Title	Domain Averaged Fermi Hole Analysis for Open-Shell Systems Domain Averaged Fermi Hole Analysis for Open-Shell Systems (en)
skos:prefLabel	Domain Averaged Fermi Hole Analysis for Open-Shell Systems Domain Averaged Fermi Hole Analysis for Open-Shell Systems (en)
skos:notation	RIV/67985858:_____/09:00326117!RIV10-AV0-67985858
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/09/0118), Z(AV0Z40720504)
http://linked.open...iv/cisloPeriodika	19
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Ponec, Robert
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav chemických procesů AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	311140
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/09:00326117
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	bonding interaction; methology; analysis (en)
http://linked.open.../riv/klicoveSlovo	analysis methology bonding interaction
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[5E3ACA2E0FA7]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry A
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Modern theoretical tools for the analysis of chemical bonding
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	113
http://linked.open...iv/tvurceVysledku	Ponec, Robert Ferran, F.
http://linked.open...ain/vavai/riv/wos	000265887700037
http://linked.open...n/vavai/riv/zamer	Investigation of multiphase reacting systems for the design of processes important in synthesis and preparation of novel materials, in energy production and in environmental protection
issn	1089-5639
number of pages	7 (xsd:int)

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