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  Home > JCE Print > Journal of Chemical Education > Issues > 2001  > June  >
Research: Science and Education
Fraction of Molecules Exceeding a Given Energy
William J. McInerny
Department of Chemistry, City College of San Francisco, San Francisco, CA 94112
Cover
June 2001
Vol. 78 No. 6
p. 801
Abstract
The students in Chemistry 101A can determine graphically the fraction of molecules that exceed a given energy value, and they can use a simple theoretical computer program to determine exact values for comparison. The Basic computer program developed incorporates the function F0(x) from quantum chemistry to determine 7-significant-figure results for student comparison. The usual integral formulation for the Maxwell-Boltzmann distribution is transformed into an expression that uses F0(x) after several changes of variable. The ultimate integration is effected by two different methods that are used for different ranges of the variable E/RT. Downward recursion and a limiting functional form are used. A table of indicative student values is included for comparison with results generated by other workers. A short computer program in the Basic language is included for implementation and further development.
More Information
*  Citation
 McInerny, William J. J. Chem. Educ. 2001 78 801.
*  Keywords
 Computational Chemistry; Kinetics; Molecular Modeling / Dynamics; Physical Chemistry; Theoretical Chemistry
*  History
 Created:
Last Updated:		 May 8, 2001
August 31, 2005
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