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21 December 1988 A Theoretical Analysis Of Third-Order Nonlinear Optical Properties Of Π-Electron Conjugated Molecules
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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.
© (1988) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.
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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