About: A MP2 study of low energy structures of the fluorobenzene dimer

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The region of the potential energy surface of the fluorobenzene dimer exhibiting planar and nearplanar arrangements of the monomers was explored using the MP2/aug-cc-pVDZ approach. Three minima were located: the first one being the C2h symmetry structure with CH/F interactions, the second was a nonplanar, nonsymmetrical structure with two different CH/F contacts, and the third one featured CH/CH interactions and the Cs symmetry. Their RI-MP2 interaction energies extrapolated to the complete basis set limit amounted to -10.43, -10.61, and -3.39 kJ/mol, respectively. The region of the potential energy surface of the fluorobenzene dimer exhibiting planar and nearplanar arrangements of the monomers was explored using the MP2/aug-cc-pVDZ approach. Three minima were located: the first one being the C2h symmetry structure with CH/F interactions, the second was a nonplanar, nonsymmetrical structure with two different CH/F contacts, and the third one featured CH/CH interactions and the Cs symmetry. Their RI-MP2 interaction energies extrapolated to the complete basis set limit amounted to -10.43, -10.61, and -3.39 kJ/mol, respectively. (en) Přístupem MP2/aug-cc-pVDZ byla prohledána část hyperplochy potenciální energie dimeru fluororbenzenu v oblasti planárního a téměř planárního uspořádání monomerů. Byla nalezena tři minima: první vykazovalo symetrii C2h a CH/F interakce, druhé byla neplanární, nesymetrická struktura se dvěma různými CH/F kontakty a třetí byla struktura se symetrií Cs a CH/CH interakcemi. RI-MP2 interakční energie těchto minim extrapolované na nekonečnou bázi byly respektivně -10,43; -10,61; -3,39 kJ/mol. (cs)
Title	A MP2 study of low energy structures of the fluorobenzene dimer Studium nízkoenergetických struktur dimeru fluorobenzenu metodou MP2 (cs) A MP2 study of low energy structures of the fluorobenzene dimer (en)
skos:prefLabel	A MP2 study of low energy structures of the fluorobenzene dimer Studium nízkoenergetických struktur dimeru fluorobenzenu metodou MP2 (cs) A MP2 study of low energy structures of the fluorobenzene dimer (en)
skos:notation	RIV/61389013:_____/05:00027321!RIV06-AV0-61389013
http://linked.open.../vavai/riv/strany	139;142
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(1ET400500402), P(KJB4050311), Z(AV0Z40500505)
http://linked.open...iv/cisloPeriodika	-
http://linked.open...vai/riv/dodaniDat	2006
http://linked.open...aciTvurceVysledku	Czernek, Jiří
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 makromolekulární chemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	510915
http://linked.open...ai/riv/idVysledku	RIV/61389013:_____/05:00027321
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	ab initio; electron correlation; MP2 (en)
http://linked.open.../riv/klicoveSlovo	electron correlation ab initio MP2
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[64A18633E966]
http://linked.open...i/riv/nazevZdroje	Lecture Series on Computer and Computational Sciences
http://linked.open...in/vavai/riv/obor	CD
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	1 (xsd:int)
http://linked.open...vavai/riv/projekt	Computer modelling of chmical structures for the design of macromolecular systems with new biological, mechanical and electronic properties Supramolecular Structures of Amphiphilic Block Copolymers Containing Oligopeptide Segments
http://linked.open...UplatneniVysledku	2005
http://linked.open...v/svazekPeriodika	4
http://linked.open...iv/tvurceVysledku	Czernek, Jiří
http://linked.open...n/vavai/riv/zamer	Progresivní makromolekulární materiály a supramolekulární systémy: syntéza a studium vlastností, jevů a možností využití pro speciální aplikace a moderní technologie
issn	1573-4196
number of pages	4 (xsd:int)

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