Troe formalism

The mechanism of the reaction CH2C(CH3)0 + NO is very similar to that discussed for CH2CHO + NO. The formation of 0N-CH2C(CH3)0 is the dominant reaction pathway. The fall-off behavior of the reaction system was also analyzed within the Troe formalism.17"23 The fall-off curves of Delbos et al.m were constructed on the basis of their experimental results. The best fit leads to results corresponding to the fall-off parameters... 

The oxygen addition reaction rate depends on the amount and nature of a third body, which collisionally stabilizes the adduct. Rate constants for such reactions are conventionally expressed within the Troe formalism [70] by... 

Despite the rather large number of adjustable parameters, neither the Troe formalism nor the SRI method allows an adequate description of... 

For reactions with pressure-dependent rate constants this formalism developed by Troe and his co-workers is now most widely used. The rate constant k T, [M]) is written as,... 

The Troe equation and the similar SRI equation (Stewart et al. 1989) can accurately represent the fall-off region only for single-well potential energy surfaces (Venkatech et al. 1997). For more complicated elementary reactions, the difference between the theoretically calculated rate coefficient and the best Troe fit can be as high as 40 %. A series of fitting formulae for the parameterisation of the fall-off curves are discussed in Zhang and Law (2009, 2011). In some mechanisms, the pressure dependence is given by the so-called log p formalism [see e.g. Zador et al. (2011)] ... 

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