Reaction of Phenyl O2 System

Kfit (uncomment if want modified Arrhenius fits) 

EHEAD integration stops at Ehead + highest barrier, def 75 kcal 75. 

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Multi channel, multi-frequency Quantum RRK calculations are performed for k(E) with master equation analysis for falloff on the chemical activated phenyl peroxy radical [PhOO ] and the intermediates (isomers) in this complex reaction system. This provides an evaluation of the rate constants for the formation of stabilized adducts or reaction products as a function of pressure and temperature. The bi-molecular chemical activated reaction of Phenyl + O2 system is carried out using the CHEMASTER program and incorporates all adducts and product channels illustrated. QRRK with Master equation analysis is used for unimolelcular dissociation of each adduct, but only isomeration to parallel, adjacent products / wells is included in the dissociation of stabilized intermediates. The input file for the phenyl + O2 reaction system is given in the appendix F. 

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