Valence Bond Charge Transfer Theory for Predicting Nonlinear Optical Properties of Organic Materials.

William A. Goddard III, D. Lu, G. Chen, J.W. Perry

1995Computer-Aided Molecular Design , American Chemical Society,pp.341–358

DOI: 10.1021/bk-1995-0589.ch025

Abstract

A simple theory (VB-CT) is developed for predicting nonlinear optical properties of organic materials. Application of this theory to donor-acceptor charge-transfer molecules leads to analytic formulae for the absorption frequency, hyperpolarizabilities, and bond length alternation. Derivative relationships between hyperpolarizabilities (with respect to bond length alternation) are derived. Using a continuum description of the solvent in the VB-CT framework leads to the VB-CT-S model which gives results for solvent shifts in good agreement with experiment. To predict the saturation behavior of polarizability and hyperpolarizability with respect to polymer length, we developed the VB-CTE model which is applied to nine polymeric materials.

Group Members

William A. Goddard III

Charles and Mary Ferkel Professor

Cite this publication

III, W. A. G., Lu, D., Chen, G., & Perry, J. (1995). Valence Bond Charge Transfer Theory for Predicting Nonlinear Optical Properties of Organic Materials.. *Computer-Aided Molecular Design , American Chemical Society,pp.341–358*. https://doi.org/10.1021/bk-1995-0589.ch025