TY  - JOUR
A1  - Megow, Jörg
T1  - Computing dispersive, polarizable, and electrostatic shifts of excitation energy in supramolecular systems: PTCDI crystal
T2  - The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr
N2  - 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. Published by AIP Publishing.
Y1  - 2016
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/44970
SN  - 0021-9606
SN  - 1089-7690
VL  - 145
PB  - American Institute of Physics
CY  - Melville
ER  -