TDDFT investigation of the optical properties of cyanine dyes

被引：92

作者：

Champagne, Benoit

Guillaume, Maxime

Zutterman, Freddy

机构：

[1] Fac Univ Notre Dame Paix, Lab Chim Theor Appl, B-5000 Namur, Belgium

[2] Agfa Gevaert NV, B-2640 Mortsel, Belgium

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 425卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2006.05.009

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 visible absorption in cyanine dyes has been addressed both experimentally and theoretically. Calculations performed at the time-dependent density functional theory level reproduce the variations of the maximum of absorption with the chemical structure. A linear scaling procedure is however required to achieve an accuracy of about 10 nm and this accuracy is increased when the calculations take into account the effects of the solvent using the integral equation formalism of the polarizable continuum model. Improved agreement between theory and experiment will however require an appropriate treatment of the vibronic structure. (c) 2006 Elsevier B.V. All rights reserved.

引用

收藏

页码：105 / 109

页数：5

相关论文

共 35 条

[1] Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model [J].

Adamo, C ;

Scuseria, GE ;

Barone, V .

JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (07) :2889-2899

[2] 2ND-ORDER PERTURBATION-THEORY WITH A CASSCF REFERENCE FUNCTION [J].

ANDERSSON, K ;

MALMQVIST, PA ;

ROOS, BO ;

SADLEJ, AJ ;

WOLINSKI, K .

JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (14) :5483-5488

[3]

[Anonymous], 2004, GAUSSIAN03 REVISION

[4] The exchange-correlation potential in ab initio density functional theory -: art. no. 034104 [J].

Bartlett, RJ ;

Grabowski, I ;

Hirata, S ;

Ivanov, S .

JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (03)

[5] Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory [J].

Bauernschmitt, R ;

Ahlrichs, R .

CHEMICAL PHYSICS LETTERS, 1996, 256 (4-5) :454-464

[6] Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold [J].

Casida, ME ;

Jamorski, C ;

Casida, KC ;

Salahub, DR .

JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (11) :4439-4449

[7] Time-dependent density functional theory simulation of UV/visible absorption spectra of zirconocene catalysts [J].

Cavillot, V ;

Champagne, B .

CHEMICAL PHYSICS LETTERS, 2002, 354 (5-6) :449-457

[8] Density functional theory investigation of the stereochemistry effects on 1H and 13C NMR chemical shifts of poly(vinyl chloride) oligomers [J].

d'Antuono, P ;

Botek, E ;

Champagne, B ;

Wieme, J ;

Reyniers, MF ;

Marin, GB ;

Adriaensens, PJ ;

Gelan, JM .

CHEMICAL PHYSICS LETTERS, 2005, 411 (1-3) :207-213

[9] An efficient implementation of second analytical derivatives for density functional methods [J].

Deglmann, P ;

Furche, F ;

Ahlrichs, R .

CHEMICAL PHYSICS LETTERS, 2002, 362 (5-6) :511-518

[10] DYNAMICAL SYMMETRY OF VIBRONIC TRANSITIONS IN POLYATOMIC-MOLECULES AND FRANCK-CONDON PRINCIPLE .2. [J].

DOKTOROV, EV ;

MALKIN, IA ;

MANKO, VI .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1977, 64 (02) :302-326

← 1 2 3 4 →