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The structure and vibrational dynamics of the pyrrole dimer

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    0328007 - ÚOCHB 2010 RIV GB eng J - Journal Article
    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. E-ISSN 1463-9084
    R&D Projects: GA AV ČR IAA400550511; GA AV ČR IAA400550808; GA ČR GA203/06/0420; GA MŠMT LC512
    Grant - others:GA ČR(CZ) GA203/06/0738
    Program: GA
    Institutional research plan: CEZ:AV0Z40550506
    Keywords : pyrrole dimer * potential energy surface * vibrations * tunelling
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 4.116, year: 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.
    Permanent Link: http://hdl.handle.net/11104/0174420

     
     
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