Journal of the Korean Chemical Society (대한화학회지)

Korean Chemical Society (대한화학회)
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Non-Linear Optical Properties of Polyacetylene Using Ab Initio Time-Dependent Hartree-Fock Theory

폴리 아세틸렌의 비선형 광학성질에 대한 양자 역학적 고찰

  • 김승준 (한남대학교 이과대학 화학과)
  • Published : 19960500
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Abstract

The frequency dependent longitudinal polarizabilities ${\alpha}zz(\omega)$ and the second hyper-polarizabilities ${\gamma}zzzz(\omega)$ of the linear polyenes, $C_4H_6\;to\;C_{30}H_{32}$, have been evaluated using the ab initio time-dependent coupled perturbed Hartree-Fock (TDCPHF) theory with the 6-31G basis set. The ratios of the dynamic properties to the static values have been examined to illustrate the relative dispersion effect and extrapolated to the infinite polymer limit. Also the effect of interchain interaction for linear and nonlinear optical properties has been investigated for $C_4H_6$ and the theoretical discussion has been described to overcome the limitation of ab initio TDHF method in the resonance region.

Linear polyenes, ($C_4H_6\;to\;C_{30}H_{32}$)의 frequency dependent longitudinal polarizablilty, ${\alpha}zz(\omega)$ 와 second hyperpolarizabilities, ${\gamma}zzzz(\omega)$를 6-31G basis set에서 ab initio TDHF 이론을 사용하여 계산하였다. 폴리 아세틸렌의 frequency dispersion effect를 보기 위하여 외부 전기장의 주파수 영역에 광학성질을 구한후 무한 사슬을 갖는 고분자에 대하여 extrapolate하였다. 이때걸어준 외부 전기장에서의 광학적 성질에 대한 static field 에서의 광학성질의 비를 사용하여 비공면 영역에서의 dispersion effect를 고찰하였다. 또한 광학성질에 대한 주변 사슬의 효과를 조사하였으며 공명이 일어나는 영역에서의 광학 성질을 계산하기 위한 이론적 방법을 제안하였다.

Keywords

References

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