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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 8, Number 3
BKCSDE 8(3)
March 20, 1987 

 
Title
Theoretical Analysis of Dipole Moment Derivatives in Fluoromethanes. (Ⅲ) CH3F and CF4
Author
Kwan Kim*, Cheol Woo Park
Keywords
Abstract
The results of an ab initio (6-31G) molecular orbital calculations of the dipole moment derivatives and gas phase IR intensities in CH3F and CF4 are reported. The results are compared with corresponding values obtained from a CNDO calculation. We have also analyzed the theoretical polar tensors into the charge, charge flux, and overlap contributions. The effective term charges of hydrogen atom appeared to be transferable among the fluoromethane molecules.
Page
174 - 179
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