Quantum chemical results as input for solid state calculations: charge transfer states in molecular crystals
Quantum chemical results as input for solid state calculations: charge transfer states in molecular crystals
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DOI：
10.1016/s0166-1280(00)00481-4
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发表时间：
2000-08-04
影响因子：
--
通讯作者：
Petelenz, P
中科院分区：
文献类型：
--
作者：
Andrzejak, M;Mazur, G;Petelenz, P
分子的电离势和电子亲和之间的差I - A是计算分子晶体中电荷转移态能量所必需的输入参数之一。在本文中，DFT方法的性能与交换相关势的几种替代形式是测试在这种情况下。对聚二烯进行了计算，以选择最佳势，并建立了该方法的系统误差修正方案，随后将该方法用于计算六噻吩和苝四羧酸二酐（PTCDA）的相关量。结合这些晶体中电荷对的静电能的独立计算，结果与电吸收光谱中观察到的CT态能相吻合。(C) 2000 Elsevier Science B.V.版权所有
The difference I - A between the ionization potential and electron affinity of a molecule is one of the input parameters necessary for calculating the energies of charge transfer states in molecular crystals. In the present paper, the performance of the DFT methodology with several alternative forms of the exchange-correlation potential is tested in this context. Calculations are carried out for polyacenes to select the best potentials and to set up a scheme for correcting systematic errors of the approach, which is subsequently used to calculate the relevant quantity for sexithiophene and perylenetetracarboxylic dianhydride (PTCDA). Combined with independent calculations of the electrostatic energy of charge pairs in these crystals, the results are confronted with CT state energies observed in electro-absorption spectroscopy. (C) 2000 Elsevier Science B.V. All rights reserved.