The influence of rotational and vibrational excitation of the reagent on reactivity for the benchmark reaction H+CH4(v,j,K,n) was examined by employing the semirigid vibrating rotor target (SVRT) model. The possibility of using SVRT pseudovibration to represent true molecular vibration was investigated. The vibration-averaged rate constant were calculated at and below room temperature for this purpose. The effects of initial orientation of the reagents on reaction probability were also examined. The results suggested that it was possible to design relative orientations of reagent molecules to maximize and minimize reaction probabilities.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry