Journal of the Korean Chemical Society (대한화학회지)

Korean Chemical Society (대한화학회)
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Calculation of the Dipole Moments for Simple Molecules by the Expansion Method for Spherical Harmonics

Spherical Harmonics의 전개방법에 의한 간단한 분자의 쌍극자모멘트의 계산

  • Ahn Sang Woon (Department of Chemistry, Jeonbug National University) ;
  • Park, Byeong Bin (Department of Physical Chemistry, University of New South Wales, Department of Chemistry, Won-Kwang University)
  • 안상운 (전북대학교 문리과대학 화학과) ;
  • 박병빈 (호주 New South Wales 대학교 물리화학과)
  • Published : 1978.12.30
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Abstract

The dipole moments for $NH_3$, HF, CO, HCHO, HCN, PO, $PO^-\;and\;H_2O$ molecules are calculated, using the method for evaluation of the dipole moment matrix elements by the expansion method for spherical harmonics. The calculated dipole moments in this work are closer to the experimental values than those of the other work.

Spherical harmonics의 전개방법에 의하여 쌍극자모멘트의 행렬요소를 계산하는 방법을 사용하여 $NH_3$, HF, CO, HCHO, HCN, PO, $PO^-\;및\;H_2O$분자의 쌍극자모멘트를 계산하였다. 이 방법에 의하여 계산한 쌍극자모멘트의 값이 다른 방법의 값보다 실험치에 가까웠다.

Keywords

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