Electronic molecular descriptors

 

Electronic molecular descriptors determining/regulating the long-range molecular interactions

 

Average Quasi Valence Number (AQVN)

Z* = Σn_i(Z_i-Z₀)/N

Z* is the average quasi-valence number (AQVN), Z_i is the atomic number of the i-th element in a molecule, Z₀ is the atomic number of inert-elements that precedes the element Z_i (e.g. for C, N, O it is He, for P and S it is Ne), and N is the total number of atoms in a molecule.

 

Electron-Ion Interaction Potential (EIIP)

EIIP = Z* sin(3.267 Z*)/25

The argument of the sine function is in radians, and EIIP is given in Rydberg (Ry).

Electronic molecular descriptors AQVN and EIIP are derived from the General Model Pseudopotential [1,2]

References

1. Veljkovic V, Slavic I (1972) Simple general-model pseudopotential. Phys Rev Lett 29: 105-106.
2. Veljkovic V (1973) The dependence of the Fermi energy on the atomic number. Phys Lett 45A: 41-42.