Theoretical Rate Evaluation of Gas Phase Atmospheric Ozone Reactions

摘要

The rate of transformation of ozone in the troposphere over a temperature range of - 100°C and +100°C has been established. Tropospheric ozone with the quality of a strong oxidizing agent, is secondary pollutant species associated with the initiation of numerous chemical reactions in the atmosphere. In this study, a theoretical approach utilized Gibb's free energy of reaction and enthalpy of reaction in transition state theory model equations to generate chemical equilibrium data and consequently reaction kinetic parameters. The thermochemical properties were obtained using electronic structural methods of the quantum mechanics computational chemistries which approximates the Schrodinger equation. The model chemistry methods were evaluated using the GuassView for generating molecular structures of species and the Gaussian 03 (G03) package for energy computation. The study revealed that the most relevant of the reactions considered was that involving NO with a rate constant of 7.39 × 10~(11) s~(-1) and energy of activation (E_A/R) of -216.98 K while the least involved HS* with rate constant of 9.56 × 10~(69) s~(-1) and energy of activation (E_A/R) of -202.95 K.