Somoyai parameter

The Somoyai parameter s has the physical dimension of bohr". Since a notable part of the electronic density is mimicked by the composite nuclear potential, it can be assumed that only their difference provides a description of the chemical bonding. Then, for any fixed value of s, the Somoyai function gives information about the role of the electronic density in the chemical bonding. 

It is convenient to consider the shape description of all three functions within a common framework. For any molecular property P that is described by a 3D function P(r) which is continuous in r, such as the electronic density p(r), and the composite nuclearpotential Vn(r). or the Somoyai function 5(r,v) with a constant v parameter, the level sets F a) for any constant value a of function P(r) are defined as the following collection of points ... 

Parameter s in the Somoyai function can be chosen so that G(r,v) becomes small within a given part of the space. For example, one may select an envelope (01,02) of... 

One may require that parameters is chosen so that the absolute value 5(r,s) of the Somoyai function 5(r,s) is minimized within the envelope ( 1,02) of the given 3D property P(r) ... 

The shape of the Somoyai function Sfr, ) given for a suitably chosen parameter value s provides a 3D description of the bonding pattern within the molecule. 

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See also in sourсe #XX -- [ ]

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