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Scheme of the reaction.
Energy profiles obtained along the IRP (solid) and the ADMP simulations (dash).
Variations of AIM populations along the IRP (solid) and the ADMP trajectory paths (dash) for the “superbasin” corresponding to the methyl moiety and for the two chlorine atoms ( and ).
Variations of the electron density and the opposite of its Laplacian [ function] along the ADMP trajectory of the variations at the bond critical point (left axis). Also reported on the same graph is the evolution of the distance along the ADMP trajectory (right axis).
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