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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 8, Number 1
BKCSDE 8(1)
January 20, 1987 

 
Title
Theoretical Analysis of Dipole Moment Derivatives in Fluoromethanes. (Ⅱ) Difluoromethane
Author
Kwan Kim
Keywords
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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10 - 15
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