Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study

被引：58

作者：

Bousquet, Diane ^{[1
]}

Fukuda, Ryoichi ^{[2
,3
,6
]}

Maitarad, Phornphimon ^{[2
,3
]}

Jacquemin, Denis ^{[4
,5
]}

Ciofini, Ilaria ^{[1
]}

Adamo, Carlo ^{[1
,5
]}

Ehara, Masahiro ^{[2
,3
,6
]}

机构：

[1] Ecole Natl Super Chim Paris Chim Paris Chim Paris, UMR CNRS 7575, LECIME, Lab Electrochim Chim Interfaces & Modelisat Energ, F-75231 Paris 05, France

[2] Inst Mol Sci, Okazaki, Aichi 4448585, Japan

[3] Res Ctr Computat Sci, Okazaki, Aichi 4448585, Japan

[4] Univ Nantes, CEISAM, UMR CNRS 6230, F-44322 Nantes, France

[5] Inst Univ France, F-75005 Paris, France

[6] Kyoto Univ Katsura, Kyoto 6158510, Japan

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2013年 / 9卷 / 05期

基金：

欧洲研究理事会;

关键词：

SYMMETRY-ADAPTED-CLUSTER; CONFIGURATION-INTERACTION CALCULATIONS; DENSITY-FUNCTIONAL THEORY; ANALYTICAL ENERGY GRADIENT; ELECTRONIC STATES; AB-INITIO; WAVE-FUNCTION; PARA-BENZOQUINONE; AQUEOUS-SOLUTION; P-BENZOQUINONE;

D O I：

10.1021/ct400097b

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 structures of low-lying singlet excited states of nine it 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 pi pi* and n pi* 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-PBEO calculations showed reasonable agreement in both transition energies and excited state equilibrium structures for these heteroaromatic compounds.

引用

页码：2368 / 2379

页数：12

共 80 条

[1] Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters:: The mPW and mPW1PW models [J].