Počet záznamů: 1  

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

  1. 1.
    0181541 - UFCH-W 20020173 RIV NL eng J - Článek v odborném periodiku
    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
    Grant CEP: GA AV ČR IAA4040904
    Výzkumný záměr: CEZ:AV0Z4040901
    Klíčová slova: MP2 * DNA-base pairs * vibrations
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 2.203, rok: 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.
    Trvalý link: http://hdl.handle.net/11104/0078095

     
     

Počet záznamů: 1  

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