INDEX total potential energy

Consider a given configuration designated by the index i and total potential energy Ui. We now take a new configuration / + 1 (say, by randomly moving one particle) and check the difference in the potential energy... 

There is a long history of calculations of adsorption potentials for simple gases adsorbed on the exposed low index Miller planes of ionic crystals, especially alkali halides (see the review [26] and references therein). The total interaction potential energy between an adsorbed molecule and the surface of a solid is generally expressed as a sum of dispersion, repulsion, induction, and electrostatic contributions (see, e.g.. Ref. [27]) ... 

Silvi and coworkers have explored the potential of the electron locahzation function (ELF) approach for the characterization of H bonds [71]. They discussed how ELF-derived quantities behave when a H bond exists. Fuster and Grabowski compared QTAIM and ELF as descriptors of H bonds. They found good correlations between ELF and QTAIM parameters, and demonstrated that many of their parameters, especially the core-valence bifurcation index and the total electron energy density at the HBCP, are particularly useful in describing the H-bond strength [72]. 

If the total number of basis functions f l for all cells is N,p, then for each global solution index X there are 2N,p equations for the 2N,p elements of the column vectors oj1"- and Thus the variational equations derived from Ea provide exactly the number of inhomogeneous linear equations needed to determine the two coefficient matrices, oj and /I These equations have not yet been implemented, but they promise to provide an internally consistent energy-linearized full-potential MST. 

The i are the orbital energies and the c i are the molecular orbital expansion coefficients in terms of the atomic orbital basis set Xp- Contributions from terms greater than second order are generally small and can for most chemical applications be neglected [41, 42]. Only a limited number of applications of P(r) for analysis of intermolecular interactions have appeared in the literature. The most common approach of analysis has been to calculate a total interaction index, a "polarization-corrected electrostatic potential", defined by... 

As concerns the calculation of chemical reactivity index, it can easily be shown that within the DFT formalism, being the total energy of a system a function of the density and external potential E p r), u(r)]), the chemical potential can be defined as ... 

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