A MP2 study of low energy structures of the fluorobenzene dimer
Result 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 structurewith 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.
Keywords
The result's identifiers
Result code in IS VaVaI
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
A MP2 study of low energy structures of the fluorobenzene dimer
Original language 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 structurewith 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.
Czech name
Studium nízkoenergetických struktur dimeru fluorobenzenu metodou MP2
Czech description
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.
Classification
Type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CD - Macromolecular chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2005
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Lecture Series on Computer and Computational Sciences
ISSN
1573-4196
e-ISSN
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Volume of the periodical
4
Issue of the periodical within the volume
-
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
4
Pages from-to
139-142
UT code for WoS article
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EID of the result in the Scopus database
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Basic information
Result type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP
CD - Macromolecular chemistry
Year of implementation
2005