Počet záznamů: 1

CCSD(T) calculations of the electron affinity of the uracil molecule

  1. 1.
    0332661 - UOCHB-X 2010 RIV NL eng J - Článek v odborném periodiku
    Dědíková, P. - Demovič, L. - Pitoňák, Michal - Neogrady, P. - Urban, M.
    CCSD(T) calculations of the electron affinity of the uracil molecule.
    Chemical Physics Letters. Roč. 481, 1/3 (2009), s. 107-111 ISSN 0009-2614
    Grant CEP: GA MŠk LC512
    Grant ostatní: SRDA(SK) APVV-20-018405; SRDA(SK) LPP-0110-07; VEGA(SK) G-09-126-00
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: optimized virtual orbitals * coupled-cluster theory * hartree-fock reference
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 2.291, rok: 2009

    The adiabatic electron affinity (AEA) and the vertical detachment energy (VDE) of the p* valence-type uracil anion is calculated by the ROHF CCSD(T) method using the optimized virtual orbital space (OVOS). Truncation of the original space of virtual orbitals allows calculations of the uracil anion with basis sets up to aug-cc-pVQZ, which would be prohibitively demanding by using traditional methods. Spin adaptation of the CC amplitudes reduces AEA by 30 meV. Our results indicate that the extra electron is unbound to the uracil molecule by 15 meV.
    Trvalý link: http://hdl.handle.net/11104/0005550