DOI: 10.2514/5.9781600866661.0147.0235
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Abstract: E VALUATION of dynamic characteristics of chemical reactions includes two steps: construction of potential energy surfaces (PESs), of the reacting particles and analysis of the dynamics of a proper chemical transformation. Accurate theoretical analysis of the reaction including both steps is possible only for the simplest reactions (e.g., reaction between atomic and molecular hydrogen). In the majority of reactions that are of practical interest, approximate approaches are used together with various semi-empi…

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