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- W2034876511 abstract "This contribution analyzes the changes in the intrinsic reaction coordinate (IRC) and in the potential energy profiles (PEP) caused by application of a uniform electric field evaluated using standard ab initio MO methods. Two typical organic processes have been studied, namely, the Friedel–Crafts and the Walden inversion reactions, which are modeled by suitable simple systems. The results for the Walden inversion reaction show that the IRC for the field-free and that for perturbed processes are almost coincident; in this case, using the field-free IRC to compute the perturbed energy profile is a very good approximation. On the contrary, for the Friedel–Crafts model reaction, the two IRCs differ slightly, so the energy profiles using the perturbed and the unperturbed IRCs are somewhat different. © 1993 John Wiley & Sons, Inc." @default.
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- W2034876511 date "1993-08-15" @default.
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- W2034876511 title "Intrinsic reaction coordinate of perturbed potential energy surfaces: Construction of perturbed energy profiles" @default.
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- W2034876511 doi "https://doi.org/10.1002/qua.560470404" @default.
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