Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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The ab Initio Calculation of the Spectroscopic Properties of FO and FO$^+$

  • Sung, Eun-Mo (Department of Science Education, Chungbuk National University)
  • Published : 1989.08.20
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Abstract

The spectroscopic properties of $FO^+$ and FO were investigated by ab initio calculation. Several different levels of theory, $MP3/6-31G^*,\;MP4/6-311G^*\;and\;CISD/6-31G^*$, were tried and compared with experimental results of FO. In the overall performance the CISD showed the best agreement. Based on these results the spectroscopic constants of $FO^+$ are predicted.

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