Systematic Determination of Reaction Mechanism and Rate Coefficients

4 Systematic Determination of Reaction Mechanism and Rate Coefficients 

This reaction has been modeled by several mechanisms one is the NFT mechanism 

The set of null-space vectors of the matrix A represents the independent reactions that satisfy the stoichiometric condition of mass conservation. If we select all possible bimolecular reactions among all the species, but permit H2O and H+ to be additional reactants, and impose conservation of atoms and charge, then we find that linear combinations of the independent reactions yield seven elementary steps  

We now check the consistency between the overall reaction (eq. (10.15)) and the elementary steps (eq. (10.14)), we need to find out how many of each of the elementary steps (eq. (10.14)) are necessary for the generation of the overall reaction. We designate the stoichiometric vector attached to the overall reaction (eq. (10.15)) as 

the null space of B(vi) yields a stoichiometric number vector n j = (-2, -4, 1) and the overall reaction (eq. (10.15)) is iivj, vi. As a result, there are 3 three-step, 13 four-step, 16 five-step, and 7 six-step combinations that satisfy this requirement. We apply GAs to search for oscillatory reaction mechanisms among those sets of reactions. 

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