0181541 - UFCH-W 20020173 RIV NL eng J - Journal Article
Hobza, Pavel - Riehn, CH. - Weichert, A. - Brutschy, B.
Structure and Binding Energy of the Phenol Dimer: Correlated ab initio Calculations Compared with Results from Rotational Coherence Spectroscopy.
Chemical Physics. Roč. 283, - (2002), s. 331-339. ISSN 0301-0104. E-ISSN 1873-4421
R&D Projects: GA AV ČR IAA4040904
Institutional research plan: CEZ:AV0Z4040901
Keywords : MP2 * DNA-base pairs * vibrations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.203, year: 2002

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.
Permanent Link: http://hdl.handle.net/11104/0078095