Počet záznamů: 1  

Multireference Brillouin-Wigner Coupled Cluster Singles and Doubles (MRBWCCSD) and Multireference Doubles Configuration Interaction (MRD-CI) Calculations for the Bergman Cyclization Reaction

  1. 1.
    0181817 - UFCH-W 20030259 RIV CZ eng J - Článek v odborném periodiku
    Puiggros, O. R. - Pittner, Jiří - Čársky, Petr - Stampfuss, P. - Wenzel, W.
    Multireference Brillouin-Wigner Coupled Cluster Singles and Doubles (MRBWCCSD) and Multireference Doubles Configuration Interaction (MRD-CI) Calculations for the Bergman Cyclization Reaction.
    Collection of Czechoslovak Chemical Communications. Roč. 68, č. 12 (2003), s. 2309-2321. ISSN 0010-0765
    Grant CEP: GA MŠMT OC D23.001; GA AV ČR IAA4040108
    Výzkumný záměr: CEZ:AV0Z4040901
    Klíčová slova: Bergman reaction * multireference coupled clusters * p-benzyne
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 1.041, rok: 2003

    We use Bergman cyclization reaction of hex-3-ene-1,5-diyne to 1,4-didehydrobenzene (p-benzene) as a benchmark system to assess the accuracy of recently developed multireference Brillouin-Wigner coupled cluster singles and doubles method (MRBWCCSD) in comparison with the multireference doubles configuration interaction (MRD-CI) calculations using the same geometry and basis set. Activation and reaction enthalpies were calculated. We find good agreement between experiment and theory at the MRCI+Q/CCSD(T) level of theory, provided a sufficiently large polarized basis set is used (cc-pVTZ). The MR-BWCCSD theory gives results of a somewhat lower accuracy, presumably because of the absence of T3 clusters in the cluster expansion.
    Trvalý link: http://hdl.handle.net/11104/0078335

     
     

Počet záznamů: 1  

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