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On the Dependence of Total Energy on Occupation Numbers
Author(s) -
Gopinathan M. S.,
Whitehead M. A.
Publication year - 1980
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.198000022
Subject(s) - chemistry , electronegativity , integer (computer science) , ionization energy , ionization , atomic physics , electron , binding energy , pairwise comparison , atomic number , total energy , quantum mechanics , physics , statistics , ion , psychology , mathematics , organic chemistry , computer science , displacement (psychology) , psychotherapist , programming language
An equation is developed for describing the pairwise interactions of q electrons, when q is integer or non‐integer. This expression is compared with the usual equation. It is found to give lower total energies, different ionization and transition energies in the Slater Transition State theory, different values for the atomic energies calculated by the Hyper‐Hartree–Fock method, but numerically identical results for the Mulliken Electronegativity.