Bulletin of the Korean Chemical Society

  • 제19권5호
  • /
  • Pages.553-557
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  • 1998
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Structures and Spectroscopic Properties of $OC_nO$ (n=2-6): Density Functional Theory Study

  • 발행 : 1998.05.20
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초록

Density functional theory calculations are reported for the carbon clusters bonded with two oxygen atoms $OC_No$ (n=2-6). The structures, vibrational frequencies and dipole moments are computed by BLYP theory with the 6-311G* basis set. Good agreement is obtained between the computed and experimentally observed properties. The ground states of these molecules are shown to be linear. Cyclic structures with higher energy are also predicted.

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참고문헌

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