Počet záznamů: 1

Formulations of the closed-shell interactions in endohedral systems

  1. 1.
    0346286 - UOCHB-X 2011 RIV GB eng J - Článek v odborném periodiku
    Wang, C. - Straka, Michal - Pyykkö, P.
    Formulations of the closed-shell interactions in endohedral systems.
    Physical Chemistry Chemical Physics. Roč. 12, č. 23 (2010), s. 6187-6203 ISSN 1463-9076
    Grant CEP: GA ČR GA203/09/2037
    Grant ostatní: 7th Framework Program(XE) 230955
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: endohedral systems * closed-shell interactions * one-center expansion
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 3.454, rok: 2010

    An attempt is made to express the interaction energy in an endohedral A@B system starting from a one-center (r)l/(r)l+1 expansion. Electrostatic, induction, and dispersion contributions are obtained from Rayleigh–Schrödinger perturbation theory.
    Trvalý link: http://hdl.handle.net/11104/0187354