Qualitative sketch of the nuclear (or proton) and electron real space distributions along the molecular axis of acetylene .
(Color online) Illustration of the molecular Fukui function for ammonia. Left: isosurface of the electrostatic potential of ammonia (left) and of the molecular Fukui function (right), , as computed from the finite difference in the electrostatic potential in Eq. (36). Right: planar contour plot of the molecular Fukui, , function. On the -symmetry axis above the nitrogen perturbative positive point charges have been placed from 0.4 up to distance in steps of in order to compute the molecular Fukui function, , as approximated in Eq. (37). The results for and are illustrated and compared in Fig. 3.
Finite difference results for the molecular Fukui function. is plotted as a function of the distance from the N-atom along the -symmetry axis in ammonia as depicted in Fig. 2. [Eq. (36)] corresponds to squares, whereas [Eq. (37)] corresponds to circles.
(Color online) at for different charges as a function of time for . The free energy profile (diamonds) for the oxidation of ammonia, i.e., as a function of charge is superimposed .
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