Charge-Transfer Integrals for Perylenetetracarboxylic Dianhydride (PTCDA)-Critical Overview of Available Computational Methods

作者: P. Petelenz , G. Mazur

DOI:

关键词: Perylene derivativesChemistryCharge (physics)CrystalPerylenetetracarboxylic dianhydridePhotochemistryPhysical chemistry

摘要: An attempt is made to estimate the nearest-neighbour charge-transfer integrals for crystal of perylenetetracarboxylic dianhydride (PTCDA). Several alternative methodologies are applied; case PTCDA used discuss their advantages and shortcomings.

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