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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 21, Number 7
BKCSDE 21(7)
July 20, 2000 

Analytical Potential Energy Surfaces for the Four-center Elimination Reaction of HCI from 1,1-Dichloroethylene: Translational Energy Release from Classical Trajectory Studies
Bong Woo Lee, Chang Hwan Rhee, Hong Lae Kim
Analytical potential energy surfaces have been constructed for the four-center elimination of HCI from 1,1-dichloroethylene.The potential functions are Morse-type functions which are modified by appropriate switching and attenuating functions with adjustable parameters. The parameters have been found by fitting the calculated vibrational frequencies, reaction endothermicity, equlibrium geometries of the reactant and products to those of experiments and ab initio calculations. The translational energy release obtained from classical trajectory calculations on this surface is in good agreement with the experiment.
727 - 733
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