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Author Megow, Jörg
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ CRYSTALS ♦ ELECTROSTATICS ♦ EXCITATION ♦ EXCITED STATES ♦ EXPERIMENTAL DATA ♦ INTERACTIONS ♦ MOLECULAR DYNAMICS METHOD ♦ SIMULATION
Abstract The gas-to-crystal-shift denotes the shift of electronic excitation energies, i.e., the difference between ground and excited state energies, for a molecule transferred from the gas to the bulk phase. The contributions to the gas-to-crystal-shift comprise electrostatic as well as inductive polarization and dispersive energy shifts of the molecular excitation energies due to interaction with environmental molecules. For the example of 3,4,9,10-perylene-tetracarboxylic-diimide (PTCDI) bulk, the contributions to the gas-to-crystal shift are investigated. In the present work, electrostatic interaction is calculated via Coulomb interaction of partial charges while inductive and dispersive interactions are obtained using respective sum over states expressions. The coupling of higher transition densities for the first 4500 excited states of PTCDI was computed using transition partial charges based on an atomistic model of PTCDI bulk obtained from molecular dynamics simulations. As a result it is concluded that for the investigated model system of a PTCDI crystal, the gas to crystal shift is dominated by dispersive interaction.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-09-07
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 145
Issue Number 9


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