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Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes |
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| Authors: | Mikołaj M. Mikołajczyk Robert Zaleśny Żaneta Czyżnikowska Petr Toman Jerzy Leszczynski Wojciech Bartkowiak |
| Affiliation: | 1.Theoretical Chemistry Group, Institute of Physical and Theoretical Chemistry,Wroclaw University of Technology,Wroc?aw,Poland;2.Institute of Macromolecular Chemistry,Academy of Sciences of the Czech Republic,Prague 6,Czech Republic;3.Department of Inorganic Chemistry, Faculty of Pharmacy,Wroclaw Medical University,Wroc?aw,Poland;4.Interdisciplinary Center for Nanotoxicity, Department of Chemistry,Jackson State University,Jackson,USA |
| Abstract: | 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. |
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