Quantum effects and isotope effects in chemical kinetics

✍ Scribed by S. G. Christov; M. Parlapanski

• Publisher: John Wiley and Sons
• Year: 1979
• Tongue: English
• Weight: 984 KB
• Volume: 11
• Category: Article
• ISSN: 0538-8066
• DOI: 10.1002/kin.550110612

✦ Synopsis

Abstract

The relations of quantum and kinetic isotope effects are investigated using the exact quantum corrections to the collision and activated complex theories. The latter are computed for the collinear three‐atomic reaction H~2~ + H → H + H~2~ and the related isotopic reactions using realistic potential energy surfaces. Taking into account the bent configurations of the collision complex H‐H‐H gives a very good agreement between the quantum collision theory and the experimental data for the absolute values and the isotopic ratios of rate constants. Classical trajectory calculations yield considerably lower results.