Resumen de Computational Quantum Chemistry: A Reliable Tool in the Understanding of Gas-Phase Reactions
Annia Galano, Raúl Alvarez Idaboy, Annik Vivier Bunge
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.
