Dressed TDDFT study of low-lying electronic excited states in selected linear polyenes and diphenylopolyenes
Dressed TDDFT study of low-lying electronic excited states in selected linear polyenes and diphenylopolyenes
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DOI：
10.1002/qua.22876
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发表时间：
2011-03
影响因子：
2.2
通讯作者：
G. Mazur;M. Makowski;R. Wlodarczyk;Y. Aoki
中科院分区：
文献类型：
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作者：
G. Mazur;M. Makowski;R. Wlodarczyk;Y. Aoki
Dressed TDDFT 方法应用于所选线性多烯和 α,ω-二苯多烯的低位电子激发态的计算。结果表明，为了正确描述这些系统中 21Ag 态的激发能和几何结构，必须正确考虑双激发构型。 © 2010 Wiley periodicals, Inc. Int J Quantum Chem，2011
Dressed TDDFT method is applied to the calculations of low-lying electronic excited states of selected linear polyenes and α,ω-diphenylopolyenes. It is shown that proper accounting for doubly excited configurations is necessary to correctly describe excitation energies and geometrical structure of the 21Ag state in these systems. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011