Ionization potential average

Pohtzer [54-56] defines the average ionization potential at the point r... 

The principal parameter characterizing the molecular stopping power in Bethe s theory is the average ionization potential Im, which depends only on the properties of the molecule. There are different ways of... 

Values of Average Ionization Potentials for a Number of Molecules118... 

The energy flj(rk, se) (overlap energy) is proportional to the partial electronic overlap population due to the tth MO and to the average ionization potential IR. 

We have used transferable atom equivalent (TAE) descriptors [116,117] that encode the distributions of electron density based molecular properties, such as kinetic energy densities, local average ionization potentials, Fukui functions, electron density gradients, and second derivatives as well as the density itself. In addition autocorrelation descriptors (RAD) were used and represent the molecular geometry characteristics of the molecules, while they are also canonical and independent of 3D coordinates. The 2D descriptors alone or in combination with the latter 3D descriptors were calculated for 26 data sets collated by us from numerous publications. These data sets encompass various ADME/TOX-related enzymes, transporters, and ion channels as... 

The Mulliken scale was proposed by Robert S. Mulliken in 1934. On the Mulliken scale, numbers are obtained by averaging ionization potential and electron affinity. Consequently, the Mulliken electronegativities are expressed directly in energy units, usually electron volts. 

The values for diagonal elements are taken as the negative of the average ionization potential for an electron in the appropriate valence orbital. Of course in many-election atoms, the valence-shell ionization potential (VSIP) for the ground-state atomic term may not necessarily be the best choice for the atom in a molecule, so this term is best regarded as an adjustable parameter, although one with a clear, physical basis. VSlPs have been tabulated for most of the atoms in the periodic table [211,212]. 

A comparison of the experimental ionization potentials for N2, P2, and Asa. The dashed lines correlate the experimental state averaged ionization potentials from the atoms (from 2.9). 

Plot of the vertical ionization potentials for the eight electron AH4, AH3, AH2, AH, and A series. First row molecules are plotted in (a) and second row ones in (b). The dotted line indicates the state averaged ionization potentials for the A atoms. 

Plot of the s and of transition metal state-averaged Ionization potentials. The vertical ionization potentials for some common ligands are on the right side. 

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