ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
6 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560100212
