Exploring the excited-states of squaraine dyes with TD-DFT, SOS-CIS(D) and ADC(2)

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• 作者：Fadel Bassal^a ; Adè ; le D. Laurent^a ; Boris Le Guennic^b ; Denis Jacquemin^a ; ^c ; ^{Denis.Jacquemin@univ-nantes.fr}
• 关键词：Optical spectra ; Cyanine dyes ; Ab initio calculations ; TD-DFT ; Fluorescence
• 刊名：Dyes and Pigments
• 出版年：2017
• 出版时间：March 2017
• 年：2017
• 卷：138
• 期：Complete
• 页码：169-175
• 全文大小：951 K
• 卷排序：138

文摘

A large number of squaraine dyes are investigated with ab initio methods. We determine 0-0 energies and band shapes for these dyes. Pragmatic calculation protocols are proposed.