Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Theoretical Analysis of Dipole Moment Derivatives in Fluoromethanes. (II) Difluoromethane

  • Kim, Kwan (Department of Chemistry, College of Natural Sciences, Seoul National University)
  • Published : 1987.02.20
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Abstract

The results of an ab initio (6-31G) molecular orbital calculation of the dipole moment derivatives and gas phase IR intensities of difluoromethane are reported. The results are compared with corresponding values obtained from a CNDO calculation. The directions of the dipole derivatives calculated by the two methods agree very well, whereas the intensities differ significantly. The results are also analyzed for the charge-charge flux-overlap electronic contributions to the dipole derivatives.

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