Thus, if it is assumed that the local virial theorem is valid for the model electron densities fitted to the experimental structure factors, the kinetic, g(r), and potential, v(r), energy densities may be mapped, as well as the energy characteristics of the (3,-1) bond critical points evaluated [38]. [Pg.236]

In the following, this approach has been used to study the energy features of 3-NTO [29]. The kinetic, g(r), and potential, v(r), energy density maps have been calculated from the experimental electron densities with the WinXPRO program package [39] using the approach described above, as well as their difference with respect to atomic procrystals with no chemical bonds. Critical point characteristics have also been similarly analyzed. [Pg.236]

Cremer and co-workers extended and widely applied the Bader topological analysis of atoms in molecules to a range of (potential) homoaromatic molecules. The recommended bond or interaction indices of item 2 are derived from such an analysis and are based on the electron densities calculated at the bond critical point (for bond homoaromaticity) or at the midpoint of the homoconjugative internuclear gap (for no-bond homoaromaticity where no bond critical point exists). Williams, Kurtz, and Farley developed semiempirical discriminators for the confirmation of homoaromaticity based on two-center energy partitioning terms (a negative value indicates... [Pg.4]

Abstract Based on an investigation of empirical links of the bond valence method to observable quantities, especially the electron density at the bond critical point as well as absolute electronic potential and hardness values in the frame of the hard and soft acids and bases concept, it is ascertained that bond valence can be understood as a functional of valence electron density. Therefrom a systematic approach for deriving bond valence parameters and related quantities such as coordination numbers and bond breaking energies is discussed that together allow for a conversion of the bond valence method to a simple effective atomistic forcefield. [Pg.91]

The first line lists the experimental result the second line- the atomic procrystal p is the electron density V2p is the Laplacian, g, v and he are the kinetic, potential and total electronic energies at the critical point R is the bond path length. [Pg.240]

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