Valence-Bond Charge-Transfer Model for Nonlinear Optical Properties of Charge-Transfer Organic Molecules.
D. Lu, G. Chen, J.W. Perry, William A. Goddard III
Abstract
The nonlinear optical properties of charge-transfer organic materials are discussed in the framework of a simple valence-bond charge-transfer model. This model leads to analytic formulas for the absorption frequency, hyperpolarizabilities, and bond length alternation, all of which are described in terms of three parameters, V, t, and Q related to the band gap, bandwidth, and dipole moment of the charge-transfer state. These parameters are derivable from experiment or from theory. The valence-bond charge-transfer model provides a clear physical picture for the dependence of the hyperpolarizabilities on the structure of charge-transfer molecules and leads to good agreement with the trends predicted by the AMI calculations.
Group Members
Lu, D., Chen, G., Perry, J., & III, W. A. G. (1994). Valence-Bond Charge-Transfer Model for Nonlinear Optical Properties of Charge-Transfer Organic Molecules.. *J. Am. Chem. Soc.*, *116*(23), 10679–10685. https://doi.org/10.1021/ja00102a037