Exciton scattering approach for branched conjugated molecules and complexes. I. Formalism.
We develop a formalism for the exciton scattering (ES) approach to calculation of the excited state electronic structure of branched conjugated polymers with insignificant numerical expense. The ES approach attributes electronic excitations in quasi-one-dimensional molecules to standing waves formed by the scattering of quantum quasiparticles. We derive the phenomenology from the microscopic description in terms of many-electron excitations. The presented model can be used to compute both excited state frequencies and transition dipoles in large molecules after the ES ingredients are extracted from smaller molecular fragments.
Wu
Chao
C
Department of Chemistry, Wayne State University, 5101 Cass Avenue, Detroit, Michigan 48202, USA.
Malinin
Sergey V
SV
Tretiak
Sergei
S
Chernyak
Vladimir Y
VY