Quantum-chemical calculations of the structure and electron transitions of multimolecular films

Abstract

Dynamic and static quenching of fluorescence occurs upon contact interaction of oxygen molecules. Of the simplest models of the complex of oxygen and anthracene, a complex consisting of one molecule of oxygen and anthracene molecule is proposed. Quantum-chemical calculations were performed by using the Gaussian 98 software package. Equilibrium geometry of the ground electron state was obtained for a complex of oxygen and anthracene molecules. The electron absorption spectrum is calculated for this complex. It is established that this complex of oxygen and anthracene is not photo-stable.