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  Home > JCE Print > Journal of Chemical Education > Issues > 2006  > March  >
Research: Science and Education
Computational Quantum Chemistry: A Reliable Tool in the Understanding of Gas-Phase Reactions
Annia Galano and J. Raúl Alvarez-Idaboy
Instituto Mexicano del Petróleo, 007730, México D.F., México

Annik Vivier-Bunge
Universidad Autónoma Metropolitana, Iztapalapa 09340, México D.F., México

Cover
March 2006
Vol. 83 No. 3
p. 481
Abstract
The goal of this work is to show that computational quantum chemistry is a powerful tool for understanding real-world chemical problems. Several examples of gas-phase reaction kinetics are described. It is shown that computational quantum chemistry can provide gas-phase rate constants within experimental accuracy. The usefulness of theoretical considerations in explaining experimentally observed trends of chemical reactions is pointed out. The predictive character of this field of chemistry is illustrated.
More Information
*  Citation
 Galano, Annia; Alvarez-Idaboy, J. Raúl; Vivier-Bunge, Annik. J. Chem. Educ. 2006 83 481.
*  Keywords
 Applications of Chemistry; Atmospheric Chemistry; Computational Chemistry; Computer-Based Learning; Graduate Education / Research; Kinetic-Molecular Theory; Kinetics; Mechanisms of Reactions; Physical Chemistry; Problem Solving / Decision Making; Quantum Chemistry; Theoretical Chemistry; Upper-Division Undergraduate
*  History
 Created:
Last Updated:		 1/31/2006
2/6/2006
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