Abstract: We report here the numerically exact Pockels' and Kerr's coefficients of polyenes within the Pariser-Parr Pople Model. We have computed the model exact polarizability of polyenes of chain length, N $EQ 6, 8 and 10 at various static electric fields and excitation frequencies. From a 3rd degree polynomial fit of the model exact polarizability ($beta@(approximately ega@; approximately ega@,O) (linear term) and $tau@(approximately ega@; approximately ega@,O,O) (2nd order term) are obtained. The Pockels and Kerr coefficients are calculated from $beta and $tau@. In polyenes the Pockels coefficients are small and the Kerr coefficients dominate and are the largest when the field is applied along the chain axis. The coefficients, $alpha@(approximately ega@; approximately ega@), $beta@(approximately ega@; approximately ega@,O) and $tau@(approximately ega@; approximately ega@,O,O) all increase with chain length. $alpha@(approximately ega@; approximately ega@) and $tau@(approximately ega@; approximately ega@,O,O) have the usual power law dependence and have exponent values at 1.54 and 3.78 respectively which are in agreement with the values reported in the literature. The coefficients $alpha@(approximately ega@; approximately ega@), $beta@(approximately ega@; approximately ega@,O) and $tau@(approximately ega@; approximately ega@,O,O) increases with increase in the excitation frequency, for frequencies below the two photon resonance value. !
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机译:摘要:我们在此报告了Pariser-Parr Pople模型中多烯的精确数字Pockels系数和Kerr系数。我们已经计算出在各种静态电场和激发频率下,链长为N $ EQ 6、8和10的多烯的模型的精确极化率。根据模型的3次多项式拟合,精确极化率($ beta @(约ega @;约ega @,O)(线性项)和$ tau @(约ega @;约ega @,O,O)(二阶根据$ beta和$ tau @计算出Pockels和Kerr系数,在多烯中,当沿链轴方向施加磁场时,Pockels系数较小,Kerr系数占主导地位,并且最大。 alpha @(大约ega @;大约ega @),$ beta @(大约ega @;大约ega @,O)和$ tau @(大约ega @;大约ega @,O,O)都随着链长的增加而增加。 alpha @(大约ega @;大约ega @)和$ tau @(大约ega @;大约ega @,O,O)具有通常的幂定律依赖性,并且指数值分别为1.54和3.78,与该值一致文献报道。系数$ alpha @(约ega @;约ega @),$ beta @(约ega @;约ega @,O)和$ tau @(约ega @;约ega @,O,O)随激发频率,对于低于两个光子共振值的频率。 !
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