Quantum chemical results as input for solid state calculations: charge transfer states in molecular crystals

被引:40
|
作者
Andrzejak, M [1 ]
Mazur, G [1 ]
Petelenz, P [1 ]
机构
[1] Jagiellonian Univ, K Guminski Dept Theoret Chem, PL-30060 Krakow, Poland
来源
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2000年 / 527卷
关键词
ionization potential; electron affinity; CT states; perylenetetracarboxylic dianhydride sexithiophene;
D O I
10.1016/S0166-1280(00)00481-4
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:91 / 102
页数:12
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