Potential electron energy density

The characteristics of BCP inform on the nature of atom-atom interaction since attractors are attributed to the positions of atoms these are electron density at BCP (pbcp), laplacian of this electron density (V pbcp), the total electron energy density at BCP (Hbcp) and the components of the latter value the kinetic electron energy density (Gbcp - always positive value) and the potential electron energy density (Vbcp - always negative value). There are the following relations between the mentioned above values Eqs. 17.1 and 17.2. 

Gbcp and Vbcp are the components of the mentioned above Hbcp energy density and represent the kinetic electron energy density and the potential electron energy density, respectively. Gbcp is always a positive value while Vbcp is always negative. 

The electronic potential energy density (r), the virial of the forces exerted on the electrons (eqn (6.30)), and the electronic kinetic energy density, G(r) (eqn (5.49)), define the electronic energy density. 

To compare the kinetic and potential energy densities on an equal standing, instead of the 2 1 virial ratio, Cremer and Kraka [110] evaluate the total electronic energy density at the BCP ... 

Close to the vacuum value of the potential, the phase shift becomes In the limit jb - 0, the amplitude of becomes zero and A becomes infinite. The electron energy density is given by J(r). fc(r). The total electron density p z) follows from ... 

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]. 

Overall, there exist several reasons to ask for novel efficient conversion technologies for mobility (electromobility) and combined heat and power systems (CHP) with independence on fossil fuels, in particular crude oil. Another area of interest in fuel ceU technology is portable electric and electronic applications, where the argument of potentially higher energy density as compared to today s available battery technologies, hence, longer time of operation, is of prime interest [6]. 

HOMO and LUMO energies FMO reactivity indices Refractivity Total energy Ionization potential Electron affinity Energy of protonation Orbital populations Frontier orbital densities Superdelocalizabilities... 

Because of lithium s low density and high standard potential difference (good oxidation reduction characteristics), cells using lithium at the anode have a very high energy density relative to lead, nickel and even zinc. Its high cost limits use to the more sophisticated and expensive electronic equipment. 

The first term is just the electronic energy of the reactant, including the interaction with the solvent the second is the energy of the solvent. The sum of these two terms is the adiabatic part of the potential energy in the original Marcus and Hush theory. The last part is the correction due to the finite width of the density of states the denominator in the logarithmic term is often left out, because it just adds a constant. 

Schipper, P. R. T., Gritsenko, O. V., Baerends, E. J., 1998b, Kohn-Sham Potentials and Exchange and Correlation Energy Densities From One- and Two-Electron Density Matrices for Li2, N2 and P2 , Phys. Rev. A., 57,1729. 

One now has a picture of conduction electrons in the potential of the ions, which is really a collection of pseudopotentials. The energy of the electronic system obviously depends on the positions of the ions. From the electronic energy as a function of ionic positions, say Ue,(R), one could determine the equilibrium ionic configuration (interionic spacing in a crystal or ion density profile... 

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