Exciton scattering approach for branched conjugated molecules and complexes. I. Formalism

Chao Wu, Sergey V. Malinin, Sergei Tretiak, Vladimir Y. Chernyak

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number174111
JournalJournal of Chemical Physics
Volume129
Issue number17
DOIs
Publication statusPublished - 2008
Externally publishedYes

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