杂芳族化合物的激发态几何结构：一项比较性的含时密度泛函理论和对称性匹配簇组态相互作用研究
Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study.
作者信息
Bousquet Diane, Fukuda Ryoichi, Maitarad Phornphimon, Jacquemin Denis, Ciofini Ilaria, Adamo Carlo, Ehara Masahiro
机构信息
LECIME, Laboratoire d'Electrochimie, Chimie des Interfaces et Modélisation pour l'Energie, UMR 7575 CNRS, Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech , 11 rue P. et M. Curie, 75231 Paris Cedex 05, France.
Institute for Molecular Science and Research Center for Computational Science , 38 Nishigo-naka, Myodaiji, Okazaki, 444-8585, Japan.
出版信息
J Chem Theory Comput. 2013 May 14;9(5):2368-79. doi: 10.1021/ct400097b. Epub 2013 Apr 11.
The structures of low-lying singlet excited states of nine π-conjugated heteroaromatic compounds have been investigated by the symmetry-adapted cluster-configuration interaction (SAC-CI) method and the time-dependent density functional theory (TDDFT) using the PBE0 functional (TD-PBE0).In particular, the geometry relaxation in some ππ* and nπ* excited states of furan, pyrrole, pyridine, p-benzoquinone, uracil, adenine, 9,10-anthraquinone, coumarin, and 1,8-naphthalimide as well as the corresponding vertical transitions, including Rydberg excited states, have been analyzed in detail. The basis set and functional dependence of the results was also examined. The SAC-CI and TD-PBE0 calculations showed reasonable agreement in both transition energies and excited-state equilibrium structures for these heteroaromatic compounds.
采用对称适配团簇-组态相互作用（SAC-CI）方法和使用PBE0泛函（TD-PBE0）的含时密度泛函理论（TDDFT），研究了9种π共轭杂环芳烃化合物的低能单重激发态结构。特别详细分析了呋喃、吡咯、吡啶、对苯醌、尿嘧啶、腺嘌呤、9,10-蒽醌、香豆素和1,8-萘二甲酰亚胺的一些ππ和nπ激发态中的几何弛豫以及相应的垂直跃迁，包括里德堡激发态。还考察了结果对基组和泛函的依赖性。对于这些杂环芳烃化合物，SAC-CI和TD-PBE0计算在跃迁能量和激发态平衡结构方面均显示出合理的一致性。
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