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

Result code in IS VaVaI

RIV/61388955:_____/02:54020173 - isvavai.cz

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_x - 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

IAA4040904: Potential energy surfaces and free energy surfaces of floppy systems

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2002

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Chemical Physics

ISSN

0301-0104

e-ISSN

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Volume of the periodical

283

Issue of the periodical within the volume

N/A

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

9

Pages from-to

331-339

UT code for WoS article

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EID of the result in the Scopus database

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