Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference (한국전기전자재료학회:학술대회논문집)

The Korean Institute of Electrical and Electronic Material Engineers (한국전기전자재료학회)
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Theoretical Study of the Nonlinear Optical Properties of Nonsubstituted-, Methyl-fluoro-, and Amino-nitro Polyenes

비치환, 메틸-플루로, 아미노 나이트로 폴리엔들의 비선형 광학적성질에 대한 이론적연구

  • Choi, U-Sung (Dept. of Electronic Material Eng., WonKwang Univ.) ;
  • Park, Choon-Bae (Dept. of Electronic Material Eng., WonKwang Univ.) ;
  • Kim, Kwang S. (Dept. of Chemistry, Pohang Institute of Science & Technology) ;
  • Lee, Wang-Ro (Dept. of Chemistry, WonKwang Univ. Grad.)
  • 최우성 (원광대학교 전자재료공학과) ;
  • 박춘배 (원광대학교 전자재료공학과) ;
  • 김광수 (포항공과대학 화학과) ;
  • 이왕로 (원광대학교 대학원 화학과)
  • Published : 1993.05.15
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Abstract

We have investigated three polyene systems, $X-(-HC=CH-)_n-Y$, where X/Y=H/H, $F/CH_3$, and $NH_2/NO_2$. We estimated asymptotic values (for $n=\infty$ of the electronic properties with $logA=a_o+a_1/(n+1)+a_2/(n+1)^2+a_3/(n+1)^3$, so that the cases n=0 can be included in that equation. Here, A can be $\mu$, $\beta$, $\alpha/(n+1)$ or $\gamma/(n+1)$. For these asymptotic values. the SCF results are more reliable due to the higher level of theory, while the PM3 results can give better trend with more data for polyene systems with longer chain length.

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