State of the art theoretical study and comparison to experiment for the phenol-argon complex
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F08%3A00315918" target="_blank" >RIV/61388963:_____/08:00315918 - 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
State of the art theoretical study and comparison to experiment for the phenol-argon complex
Original language description
The phenol-argon complex was studied by means of various high level ab initio quantum mechanics methods and high resolution threshold ionization spectroscopy. The structure and stabilization energy of different conformers were determined. Stabilization energy of van der Waals bonded and H-bonded PhOH...Ar complex determined at CCSD(T) complete basis set (CBS) level for CP-RI-MP2/cc-pVTZ/Ar aug-cc-pVTZ geometries amount to 434 and 285 cm-1.
Czech name
Přesné teoretické studie a srovnání s experimentem komplexu fenol-Ar
Czech description
Komplex fenol-Ar byl studován různými kvantově chemickými ab initio metodami jakož i spektroskopiskými metodami. Byla určena struktura a stabilizační energie různých konformerů komplexu. Stabilizační energie struktury vdW a struktury s vodíkovou vazbou určená CCSD(T) výpočtem činí 434 a 285 cm-1.
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
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Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2008
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 Chemical Physics
ISSN
0021-9606
e-ISSN
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Volume of the periodical
128
Issue of the periodical within the volume
11
Country of publishing house
US - UNITED STATES
Number of pages
6
Pages from-to
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UT code for WoS article
000254292500039
EID of the result in the Scopus database
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