Second-order nonlinear optical crystal susceptibility: computational approach

Tatiana V. Timofeeva; Kyrill Suponitsky; Beatriz H. Cardelino; Ronald D. Clark

doi:10.1117/12.368279

11 October 1999 Second-order nonlinear optical crystal susceptibility: computational approach

Tatiana V. Timofeeva, Kyrill Suponitsky, Beatriz H. Cardelino, Ronald D. Clark

Proceedings Volume 3796, Organic Nonlinear Optical Materials; (1999) https://doi.org/10.1117/12.368279
Event: SPIE's International Symposium on Optical Science, Engineering, and Instrumentation, 1999, Denver, CO, United States

Abstract

A computer program has been developed to calculate crystal susceptibility tensor components. In addition to previous considerations where molecular polarization tensors have been treated as 1D or 2D, the present program allows the use of the 3D case that appears necessary for non-planar molecules. Calculation of crystal susceptibility is based on the approximation of relatively weak intermolecular forces in relation to intramolecular ones. Local field corrections have been estimated using simple Lorentz form. To provide molecular second-order polarizability, a semiempirical quantum chemical calculation has been carried out using the finite field method incorporated in the MOPAC program.

Citation Download Citation

Tatiana V. Timofeeva, Kyrill Suponitsky, Beatriz H. Cardelino, and Ronald D. Clark "Second-order nonlinear optical crystal susceptibility: computational approach", Proc. SPIE 3796, Organic Nonlinear Optical Materials, (11 October 1999); https://doi.org/10.1117/12.368279

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