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Reactor performance is not evaluated from typical material balance equations, but rather by considering the separation of reactant and product waves as they flow through the sections of the SCMCR, and as the feed point is cycled under the assumption of dispersionless plug flow.
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At the same time, the product wave function (ΨI) connects to an excited state in the reactant geometry, that is, ΨRe* dark red curve in Figure 7).
The Hartree product wave function in eq 1 implies that interfragment charge delocalization and exchange-repulsion interactions arising from the Pauli exclusion principle are neglected.
The properties and height of the transition states are, therefore, determined by the reactant and product wave functions and the electronic changes that occur during the reaction.
Therefore, ϕαad is the electronic component of a BO product wave function that approximates an eigenfunction of the total Hamiltonian at x values for which the BO adiabatic approximation is valid.
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