Počet záznamů: 1

Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes

  1. 1.
    0364322 - UMCH-V 2012 RIV US eng J - Článek v odborném periodiku
    Mikolajczyk, M. M. - Zalesny, R. - Czyznikowska, Z. - Toman, Petr - Leszczynski, J. - Bartkowiak, W.
    Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes.
    Journal of Molecular Modeling. Roč. 17, č. 9 (2011), s. 2143-2149 ISSN 1610-2940
    Grant CEP: GA ČR(CZ) GAP205/10/2280; GA MŠk MEB051010
    Výzkumný záměr: CEZ:AV0Z40500505
    Klíčová slova: charge-transfer integral * density functional theory * long-range corrected functionals
    Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
    Impakt faktor: 1.797, rok: 2011

    An assessment of several widely used exchange–correlation potentials in computing charge-transfer integrals is performed. In particular, we employ the recently proposed Coulomb-attenuated model which was proven by other authors to improve upon conventional functionals in the case of charge-transfer excitations. For further validation, two distinct approaches to compute the property in question are compared for a phthalocyanine dimer.
    Trvalý link: http://hdl.handle.net/11104/0199837