Dressed TDDFT Study of Low-Lying Electronic Excited States in Selected Linear Polyenes and Diphenylopolyenes

被引：29

作者：

Mazur, Grzegorz ^{[2
]}

Makowski, Marcin ^{[3
]}

Wlodarczyk, Radoslaw ^{[4
]}

Aoki, Yuriko ^{[1
,5
]}

机构：

[1] Kyushu Univ, Fac Engn Sci, Dept Mat Sci, Fukuoka 8168580, Japan

[2] Jagiellonian Univ, Dept Computat Methods Chem, PL-30060 Krakow, Poland

[3] Jagiellonian Univ, Dept Theoret Chem, PL-30060 Krakow, Poland

[4] Humboldt Univ, Inst Chem, D-10099 Berlin, Germany

[5] Japan Sci & Technol Agcy JST, CREST, Kawaguchi, Saitama 3320012, Japan

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2011年 / 111卷 / 04期

关键词：

TDDFT; excited states; polyenes; DENSITY-FUNCTIONAL THEORY; SPATIALLY SEPARATED SYSTEMS; POLYCYCLIC AROMATIC-HYDROCARBONS; EXCITATION-ENERGIES; PI-SYSTEMS; ABSORPTION; BUTADIENE; FAILURE; SPECTRA; HEXATRIENE;

D O I：

10.1002/qua.22876

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：

Dressed TDDFT method is applied to the calculations of low-lying electronic excited states of selected linear polyenes and alpha,omega-diphenylopolyenes. It is shown that proper accounting for doubly excited configurations is necessary to correctly describe excitation energies and geometrical structure of the 2(1)A(g) state in these systems. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 819-825, 2011

引用

页码：819 / 825

页数：7

共 51 条

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