Počet záznamů: 1

The structure and vibrational dynamics of the pyrrole dimer

  1. 1.
    0328007 - UOCHB-X 2010 RIV GB eng J - Článek v odborném periodiku
    Kabeláč, Martin - Hobza, Pavel - Špirko, Vladimír
    The structure and vibrational dynamics of the pyrrole dimer.
    Physical Chemistry Chemical Physics. Roč. 11, č. 20 (2009), s. 3885-3891 ISSN 1463-9076
    Grant CEP: GA AV ČR IAA400550511; GA AV ČR IAA400550808; GA ČR GA203/06/0420; GA MŠk LC512
    Grant ostatní: GA ČR(CZ) GA203/06/0738
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: pyrrole dimer * potential energy surface * vibrations * tunelling
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 4.116, rok: 2009

    The energy, dynamical geometry characteristics and low frequency intermolecular vibrations ofthe pyrrole dimer have been examined at the MP2 and CCSD(T) levels of ab initio theory. The lowest part of the potential energy function possessed two equivalent energy pockets with the stabilisation energy of 6.2 kcal/mol separated by a relatively low barrier (0.8kcal/mol). By calculating the energies and tunnelling splittings of the relevant vibrational levels we found that all the excited tunnelling (interconverting) states underwent fast geometry interconversions.
    Trvalý link: http://hdl.handle.net/11104/0174420