Computational Investigations of the Primary Excited States of Poly(para-phenylene vinylene)

TL;DR

This paper uses advanced computational methods to accurately predict the primary excited states of poly(para-phenylene vinylene), aligning well with experimental data and clarifying key spectroscopic features.

Contribution

It applies the density matrix renormalization group method to the Pariser-Parr-Pople model for the first time to study this polymer's excited states.

Findings

Excellent agreement between theory and experiment when screening is included.

Identification of the origin of key spectroscopic features.

Validated computational approach for pi-conjugated polymers.

Abstract

The Pariser-Parr-Pople model of pi-conjugated electrons is solved by the density matrix renormalization group method for the light emitting polymer, poly(para-phenylene vinylene). The energies of the primary excited states are calculated. When solid state screening is incorporated into the model parameters there is excellent agreement between theory and experiment, enabling an identification of the origin of the key spectroscopic features.