-A A +A
The absorption and fluorescence properties in a class of oligothiophene push–pull biomarkers are investigated with a long-range-corrected (LC) density functional method. Using linear-response time-dependent density functional theory (TDDFT), we calculate excitation energies, fluorescence energies, oscillator strengths, and excited-state dipole moments. To benchmark and assess the quality of the LC-TDDFT formalism, an extensive comparison is made between LC-BLYP excitation energies and approximate coupled cluster singles and doubles (CC2) calculations. When using a properly-optimized value of the range parameter, μ, we find that the LC technique provides an accurate description of charge-transfer excitations as a function of biomarker size and chemical functionalization. In contrast, we find that re-optimizing the fraction of Hartree Fock exchange in conventional hybrid functionals still yields an …
Royal Society of Chemistry
Publication date: 
1 Jan 2009

Bryan M Wong, Manuel Piacenza, Fabio Della Sala

Biblio References: 
Volume: 11 Issue: 22 Pages: 4498-4508
Physical Chemistry Chemical Physics