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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 7, Number 5
BKCSDE 7(5)
May 20, 1986 

 
Title
Location of Transition States by the Conjugate Reaction Coordinate Method
Author
Ikchoon Lee*, Bon-Su Lee, Chan Kyung Kim
Keywords
Abstract
A relatively simple method of locating the saddle point is presented. In this method a single determination of the saddle point location by constrained energy minimizations for points selected on the assumed saddle surface provides us with the structure, location and energy of the TS, the reaction path at the saddle point and characterization as the TS. Some examples were given.
Page
376 - 379
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