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  Home > JCE Print > Journal of Chemical Education > Issues > 1995  > August  >
Features
Computer Series
Animation of Imaginary Frequencies at the Transition State
Robert H. Higgins
Department of Natural Sciences, Fayetteville State University, Fayetteville, NC 28301
Cover
August 1995
Vol. 72 No. 8
p. 699
Abstract
HyperChem is one of the most useful commercial programs available for optimization of structures, visualization of orbitals, and animation of vibrational spectroscopy on the PC. Despite its obvious strengths, one of its shortcomings involves its inability to perform transition state calculations. We wish to report that transition states found by MOPAC calculations, and imported into HyperChem in z-matrix format and submitted for computations of vibrations, do indeed provide the negative "frequency" (i.e., imaginary frequency) associated with vibration along the reaction coordinate. This animation greatly improves the student's comprehension of stereochemical changes occurring at the transition state.
More Information
*  Citation
 Higgins, Robert H. J. Chem. Educ. 1995 72 699.
*  Keywords
*  History
 Created:
Last Updated:		 10/1/1999
5/22/2006
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