Structure and Binding Energy of the Phenol Dimer: Correlated ab initio Calculations Compared with Results from Rotational Coherence Spectroscopy.

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F02%3A54020173" target="_blank" >RIV/61388955:_____/02:54020173 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Structure and Binding Energy of the Phenol Dimer: Correlated ab initio Calculations Compared with Results from Rotational Coherence Spectroscopy.
Original language description
Correlated ab initio calculations are compared with experimental data from time-resolved rotational spectroscopy for the rotational constants of the phenol dimer. This system poses a challenge to theory since both hydrogen bonding and dispersion interaction are determining its unique geometry. Excellent agreement is obtained at the RI-MP2/TZVPP level of theory, demonstrating that higher order polarization functions are necessary for an accurate structural description. The computed intermolecular frequencies, stabilization energy and enthalpy are also reported.
Czech name
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Czech description
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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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Project
<a href="/en/project/IAA4040904" target="_blank" >IAA4040904: Potential energy surfaces and free energy surfaces of floppy systems</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2002
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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