Electronic spectra of tetrathiafulvalene and its radical cation:: analysis of the performance of the time-dependent DFT approach

被引：44

作者：

Pou-Amérigo, R ^{[1
]}

Viruela, PM ^{[1
]}

Viruela, R ^{[1
]}

Rubio, M ^{[1
]}

Ortí, E ^{[1
]}

机构：

[1] Univ Valencia, Inst Ciencia Mol, Dept Quim Fis, ES-64100 Valencia, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 352卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(01)01484-1

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 electronic spectra of tetrathiafulvalene and its radical cation have been studied within the framework of the time-dependent density functional theory by using a conventional hybrid functional. The behaviour of the method has been analyzed through the computed vertical excitation energies for the low-lying electronic excited states. Although the procedure provides a correct description of many of the features of the spectra., deviations in the range 0.4-0.7 eV have been obtained for several transitions, from which one can conclude misleading assignments. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：491 / 498

页数：8

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