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Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes
- 1.0364322 - ÚMCH 2012 RIV US eng J - Journal Article
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
R&D Projects: GA ČR(CZ) GAP205/10/2280; GA MŠMT MEB051010
Institutional research plan: CEZ:AV0Z40500505
Keywords : charge-transfer integral * density functional theory * long-range corrected functionals
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 1.797, year: 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.
Permanent Link: http://hdl.handle.net/11104/0199837
Number of the records: 1