A Theoretical Analysis Of Third-Order Nonlinear Optical Properties Of -Electron Conjugated Molecules

Brian M. Pierce

doi:10.1117/12.948261

21 December 1988 A Theoretical Analysis Of Third-Order Nonlinear Optical Properties Of Π-Electron Conjugated Molecules

Brian M. Pierce

Proceedings Volume 0971, Nonlinear Optical Properties of Organic Materials; (1988) https://doi.org/10.1117/12.948261
Event: 32nd Annual International Technical Symposium on Optical and Optoelectronic Applied Science and Engineering, 1988, San Diego, CA, United States

Abstract

An accurate and computationally tractable theoretical procedure for the calculation of the non-resonant, electronic components of y(0;0,0,0), y(-3ω);ω)ω,ω), and y(-2ω);ω,ω,0) can be constructed. This procedure partitions y into a σ-electron component (yσ) and a π-electron component (yπ). The yσ term is evaluated using the bond-additivity approximation; the in term is calculated using the semi-empirical INDO all-valence-electron molecular orbital method combined with full single- and double-excitation configuration interaction (SDCI) of singlet it-electron configurations, and Orr and Ward's sum-over-states expression for y. Calculations of the effect of chain length, conformation, methyl substitution, and polarity on the values of y for π-electron conjugated hydrocarbons indicate that y is most strongly influenced by conjugation chain length.

Citation Download Citation

Brian M. Pierce "A Theoretical Analysis Of Third-Order Nonlinear Optical Properties Of Π-Electron Conjugated Molecules", Proc. SPIE 0971, Nonlinear Optical Properties of Organic Materials, (21 December 1988); https://doi.org/10.1117/12.948261

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