Theoretical Approaches in Atmospheric Hydrocarbon Oxidation Research

THEORETICAL APPROACHES IN ATMOSPHERIC HYDROCARBON OXIDATION RESEARCH 

With rapid development of computer techniques and algorithms to improve the computational capacities and efficiencies over the last few decades, quantum chemical calculations have been employed as a useful and accessible tool 

Chemical kinetic rate methods including conventional transition state theory (TST), canonical variational transition state theory (CVTST) and Rice-Ramsper-ger-Kassel-Marcus in conjunction with master equation (RRKM/ME) and separate statistical ensemble (SSE) have been successfully applied to the hydrocarbon oxidation. Transition state theory has been developed and employed in many disciplines of chemistry [41 4]. In the atmospheric chemistry field, conventional transition state theory is employed to calculate the high-pressure-limit unimole-cular or bimolecular rate constants if a well-defined transition state (i.e., a tight 

Moments of inertia at fixed geometries are calculated by changing only the bond distance in the reaction coordinate. The potential energy surface along the reaction coordinate is modeled by a Morse function including the centrifugal barrier [48] 

FIGURE 10.1 An example of the application of the kinetic theory to the hydrocarbon oxidation the potential energy surface of OH-initiated isoprene system. 

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