Intervalence transition in triarylamine mixed-valence systems:: A time-dependent density functional theory study

被引:41
作者
Coropceanu, V [1 ]
Malagoli, M
André, JM
Brédas, JL
机构
[1] Univ Arizona, Dept Chem, Tucson, AZ 85721 USA
[2] Fac Univ Notre Dame Paix, Dept Chem, B-5000 Namur, Belgium
关键词
D O I
10.1063/1.1415747
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
A theoretical model is developed to describe the intervalence transitions in the mixed-valence N,N,N,N-'(')-tetrakis(4-methoxyphenyl)-1, 4-benzenediamine system. The excited-state energies and transition dipole moments are evaluated by means of time-dependent density functional theory while the shape of the lowest absorption band is analyzed in the framework of a dynamic vibronic model. Our results are discussed in relation with recent experimental data. (C) 2001 American Institute of Physics.
引用
收藏
页码:10409 / 10416
页数:8
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