Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Quantum Mechanical Calculation of Spectroscopic Constants of ClO and $CIO^+$

  • Hae-Sun Song (Department of Science Education, Chungbuk National University) ;
  • Eun-Mo Sung (Department of Science Education, Chungbuk National University)
  • Published : 1993.08.20
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Abstract

The ab initio calculations were performed on ClO and $ClO^+$ using the configuration interaction and M${\phi}$ller-Plesset methods of several different levels of approximation. Three different basis sets, 66 contracted Gaussian-type orbitals,6-31$G^*$ and 6-311$G^*$, were employed in this calculation. The results of calculation were compared with the experimental values of ClO. The values from the calculation with 66cGTO basis set gave excellent agreement with the experimental values. The spectroscopic constants of $ClO^+$ were also predicted.

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References

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