Density functional calculation of complex atomic spectra

Deb, B. M. ; Singh, Ranbir (1996) Density functional calculation of complex atomic spectra Journal of Molecular Structure: Theochem, 361 (1-3). pp. 33-39. ISSN 0166-1280

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A density functional formalism, based on the Harbola-Sahni approach, is suggested for calculating the term energies associated with open-shell atomic configurations. The accuracy of the method is demonstrated for carbon and silicon electronic configurations corresponding to single- and double-electron excitations. The exchange-only energy values for multiplets associated with the ground-state configuration have also been calculated, the maximum error being 0.03% compared to the Hartree-Fock results. The error in the single- and double-electron excitation energies is within 4.5% compared to the experimental results.

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ID Code:9176
Deposited On:29 Oct 2010 11:26
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