Journal of the Korean Chemical Society (대한화학회지)

Korean Chemical Society (대한화학회)
권호 표지

Theoretical Study of the HOMO-LUMO Gap, THG, DC-EFISHG, IDRI, and OKE in Polyenes

폴리엔의 HOMO-LUMO Gap, THG, DC-EFISHG, IDRI, OKE들에 대한 이론적 연구

  • Kim, Tae-Won (Department of Electronic Materials Engineering, Wonkwang University) ;
  • Choi, U-Sung (Department of Electronic Materials Engineering, Wonkwang University)
  • 김태원 (원광대학교 전자재료공학과) ;
  • 최우성 (원광대학교 전자재료공학과)
  • Published : 19960800
Download PDF
⟨ Previous Next ⟩

Abstract

The HOMO-LUMO gap, and static and dynamic third-order polarizabilities for the polyenes are evaluated by means of the time-dependent Hartree Fock(TDHF) semiempirical PM3, AM1, MNDO, and MINDO/3 calculations. All calculations have performed on the series $C_2H_4$ to $C_{32}H_{34}$. The HOMO-LUMO gap increases in the order: MINDO/3> MNDO> PM3> AM1 levels. THG, DC-EFISHG, IDRI, and OKE for the various calculations show the order: AM1 > MNDO > PM3 levels. The various third-order effects for the polyenes have the following order: THG> DC-EFISHG> IDRI> OKE.

폴리엔의 HOMO-LUMO gap, 정적 및 동적인 3차 편극율을 시간의존 Hartree Fock 반경험적 PM3, AM1, MODO, MINDO/3 방법을 이용하여 구하였다. $C_2H_4$로부터 $C_{32}H_{34}$까지 모든 계산이 수행되었다. HOMO-LUMO gap은 MINDO/3>MNDO>PM3>AM1 순서로 증가하였으며, THG, DC-EFIDHG, IDRI, OKE효과는 AM1>MNDO>PM3 순서로 증가하였다. 다양한 3차 효과는 THG>DC-EFISHG>IDRI>OKE순서로 증가함을 보여주고 있다.

Keywords

References

  1. J. Synth. Met. v.17 Kajzar, F.;Etemad, S.;Baker, G. L.;Messier, J.
  2. Mol. Cryst. Liq. Cryst. v.160 Prasad, P. N.;Swiatkiewicz, J.;Pfleger, J.
  3. J. Chem. Phys. v.89 Hurst, G. J. b.;Dupuis, M.;Clementi, E.
  4. Chem. Phys. Lett. v.17 Daniel, C.;Dupuis, M.
  5. Chem. Mater. v.7 Christopher, B. G.;Seth, R. M.
  6. J. Am. Chem. Soc. v.115 Craig, G. S.W.;Cohen, R. E.;Schrock, R. R.;Silbey, R. J.;Puccetti, G.;Ledoux, I.;Zyss, J.
  7. Mol. Cryst. Liq. Crsyt. v.182A Nakano, M.;Okumura, M.;YamaGuchi, K.;Fueno, T.
  8. Opt. Commun. v.10 Rustagi, K. C.;Ducuing, J.
  9. J. Chem. Phys. v.67 Hameka, H. F.
  10. J. Comp. Chem. v.10 Stewart, J. J. J.
  11. J. Am. Chem. Soc. v.107 Dewar, M. J. S.;Zoebisch, E. G.;Healy, E. F.;Stewart, J. J. J.
  12. J. Am. Chem. Soc. v.99 Dewar, N. J. S.;Thiel, W.
  13. J. Am. Chem. Soc. v.97 Dewar, N. J. S.;Bingham, R. C.;Lo, D. H.
  14. Phys. Rev. B v.38 Heflin, J. R.;Wong, K. Y.;Zamani-Khamiro, O.;Gartion, A. F.
  15. Phys. Rev. B v.46 Shuai, Z.;Bredas, J. L.