Computer study of the hydrogen atom recombination reaction under high pressure conditions

✍ Scribed by A. J. Stace; J. N. Murrell

• Publisher: John Wiley and Sons
• Year: 1978
• Tongue: English
• Weight: 643 KB
• Volume: 10
• Category: Article
• ISSN: 0538-8066
• DOI: 10.1002/kin.550100206

✦ Synopsis

Abstract

The hydrogen‐atom recombination reaction has been simulated using a molecular dynamics technique recently formulated by the authors [1]. The rate of recombination has been calculated over a range of temperatures and inert gas concentrations (He and Ar) and agrees well with available experimental data. The calculations reproduce the negative activation energy characteristic of an atom recombination process. Over the range of conditions studied recombination was found to proceed via the energy transfer mechanism only, no evidence of bound HAr or HHe species was observed. Recombination was found to occur through an intermediate metastable diatomic molecule which is in equilibrium with its environment and from which there is a bottleneck to the formation of a stable molecule. The initial formation of a metastable species is sensitive to the hydrogen‐inert gas potential, but relaxation of the total energy is primary determined by the mass of the third‐body and the collision frequency.