국가지식-학술정보
Theoretical Analysis of Dipole Moment Derivatives in Fluoromethanes. (II) Difluoromethane
Theoretical Analysis of Dipole Moment Derivatives in Fluoromethanes. (II) Difluoromethane
- 대한화학회
- Bulletin of the Korean Chemical Society
- Vol.8 No.1
-
1987.0110 - 15 (6 pages)
- 0
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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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