Chromophore localization in conjugated polymers: molecular dynamics simulation.
Quantum chemical calculations of undistorted poly(phenylene vinylene) chains at zero temperature exhibit chromophores which are delocalized over the whole polymer. We demonstrate with molecular dynamics simulations that chromophore localization in agreement with experiment can be obtained if the system is simulated at finite temperature. The dependence of the chromophore localization on the temperature is investigated.
Grimm
S
S
Department of Chemistry and Biochemistry, Center for Nanoscience and Nanosystems Initiative Munich, Ludwig Maximilians University Munich, 81337 Munich, Germany.
Tabatabai
D
D
Scherer
A
A
Michaelis
J
J
Frank
I
I