Journal of the Korean Chemical Society (대한화학회지)

Korean Chemical Society (대한화학회)
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Calculation of the Polarizability for Simple Molecules by the Variation Method

변분법에 의한 간단한 분자의 편극율의 계산

  • Sangwoon Ahn (Department of Physical Chemistry, University of New South Wales, Department of Chemistry, Geonbug National University)
  • 안상운 (호주 New South Wales대학교 물리화학과)
  • Published : 1978.04.30
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Abstract

The polarizability tensor components for $NH_3,\;BH_3,\;HCN,\;C_2H_4,\;PO,\;PO^-$ and CO molecules are calculated by the variation method. The parallel components of the polarizability are closer to the experimental values than those of CNDO/2, MINDO/1 and MINDO/2, but the perpendicuar components of the polarizability are not closer to the experimental values than those of the other methods.

변분법을 이용하여 $NH_3,\;BH_3,\;HCN,\;C_2H_4,\;PO,\;PO^-$, 및 CO 분자에 대한 편극율을 계산하였다. $\alpha$ 값은 CNDO/2, MINDO/1, MINDO/2 보다 실험치에 가까운 값을 얻었지만 ${\alpha}_{\perp}$은 좋은 값을 얻지 못했다.

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