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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 40, Number 8
JKCSEZ 40(8)
April 20, 1996 

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
Tae-Won Kim, U-Sung Choi

폴리엔의 HOMO-LUMO gap, 정적 및 동적인 3차 편극율을 시간의존 Hartree Fock 반경험적 PM3, AM1, MNDO, MINDO/3 방법을 이용하여 구하였다. C2h4로부터 C32H34까지 모든 계산이 수행되었다. MINDO/3 > MNDO > PM3 > AM1 순으로 증가하였으며, THG, DC-EFISHG, IDRI, OKE효과는 AM1 > MNDO > PM3 순서로 증가하였다. 다양한 3차 효과는 THG > DC-EFISHG > IDRI > OKE 순서로 증가함을 보여주고 있다.

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 C2H4 to C32H34. 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.

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