Identifying and evaluating organic nonlinear optical materials via molecular moments Journal Article


Author(s): Higginbotham, Andrew P; Cole, Jacqueline M; Blood-Forsythe, Martin A; Hickstein, Daniel D
Article Title: Identifying and evaluating organic nonlinear optical materials via molecular moments
Affiliation
Abstract: We demonstrate how to appropriately estimate the zero-frequency (static) hyperpolarizability of an organic molecule from its charge distribution, and we explore applications of these estimates for identifying and evaluating new organic nonlinear optical (NLO) materials. First, we calculate hyperpolarizabilities from Hartree-Fock-derived charge distributions and find order-of-magnitude agreement with experimental values. We show that these simple arithmetic calculations will enable systematic searches for new organic NLO molecules. Second, we derive hyperpolarizabilities from crystallographic data using a multipolar charge-density analysis and find good agreement with empirical calculations. This demonstrates an experimental determination of the full static hyperpolarizability tensor in a solid-state sample.
Journal Title: Journal of Applied Physics
Volume: 111
Issue 3
ISSN: 00218979
Publisher: American Institute of Physics  
Date Published: 2012-02-07
Start Page: Article number: 033512
DOI: 10.1063/1.3678593
Notes: This work was supported by The Winston Churchill Foundation of the United States (A.P.H., M.A.B.F., D.D.H.), The Royal Society via a University Research Fellowship (J.M.C.), and the University of New Brunswick via The Vice-Chancellor’s Research Chair (J.M.C.).
Open access: no