Premium
Valence‐Electron theory using the thomas–fermi–dirac model: Application to the K atom and the K − ion
Author(s) -
Goodisman Jerry
Publication year - 1976
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560100212
Subject(s) - polarizability , electron , atomic physics , wave function , core electron , valence electron , valence (chemistry) , atom (system on chip) , ionization , fermi–dirac statistics , physics , ion , ionization energy , dirac equation , electron affinity (data page) , chemistry , quantum mechanics , molecule , computer science , embedded system
It is proposed to calculate electronic structure of atoms and molecules by combining the Thomas‐Fermi‐Dirac ( TFD ) theory and a correct quantum mechanical treatment. The potential generated from the TFD treatment of the positively charged cores contains no adjustable parameters and requires no modification for proper asymptotic behavior. To take the exclusion principle into account, the valence electron wave‐function is constructed from the n + 1st, n + 2nd, etc. solutions to the one‐electron Schrödinger equation using the core potential, where n is the number of core electrons. For the potassium atom, the simple calculations give excellent agreement with experiment for ionization potential, transition frequencies and intensities, magnetic susceptibility, and electric polarizability. From a two‐electron configuration interaction wave‐function for K − , a value for the electron affinity of K is obtained which agrees with experimental values.