On Theoretical Study of a Molecular Dimer System

摘要

In this paper, the vibronic structure of a dimer system is studied both theoretically and numerically. To construct adiabatic potential surfaces and electronic and vibrational wavefunctions for a dimer system, the adiabatic approximation is applied to two identical molecules, each of which has two electronic states with one vibrational mode. In this scheme, the excitonic splitting results not only from the electronic coupling of two molecules, but also from the vibronic coupling in each molecule. By using the resulting wavefunctions and the corresponding energies, the absorption and fluorescence spectra are studied. The effect of temperataure on these spectra is also studied.