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

0364322 - ÚMCH 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. E-ISSN 0948-5023
Grant CEP: GA ČR(CZ) GAP205/10/2280; GA MŠMT 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