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KMID : 1059519960400080579
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Journal of the Korean Chemical Society
1996 Volume.40 No. 8 p.579 ~ p.584
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Theoretical Study of the HOMO-LUMO Gap, THG, DC-EFISHG, IDRI, and OKE in Polyenes
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Kim Tae-Won
Choi U-Sung
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Abstract
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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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KEYWORD
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