Density functional calculations on triply excited states of lithium isoelectronic sequence

Roy, Amlan K. ; Singh, Ranbir ; Deb, B. M. (1997) Density functional calculations on triply excited states of lithium isoelectronic sequence International Journal of Quantum Chemistry, 65 (4). pp. 317-332. ISSN 0020-7608

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Triply excited states of many-electron atomic systems are characterized by the presence of strong electron correlation, closeness to more than one threshold, and degeneracy with many continua; therefore, they offer unusual challenges to theoretical methodologies. In the present article, we computed with reasonable accuracy all the n=2 intrashell triply excited states (2s22p 2P 2s2p2 2D, 4P, 2P, 2S; and 2p3 2D, 2P, 4S) of three-electron atomic systems (Z=2,3,4,6,8,10) by using a density functional formalism developed recently in our laboratory, based on the nonvariational Harbola-Sahni exchange potential in conjunction with a parametrized local Wigner and Lee-Yang-Parr correlation potentials. Nonrelativistic energies and densities are obtained by solving a Kohn-Sham-type differential equation. The calculated results are compared with available experimental and other theoretical data. The 2p3(4S)→1s2p2(4P) transition wavelength for the isoelectronic series is also computed. The overall good agreement of our results with the literature data indicates the reliability of the present density functional methodology for excited states of many-electron systems.

Item Type:Article
Source:Copyright of this article belongs to John Wiley and Sons, Inc.
Keywords:Density Functional Theory; Excited States; Excitation Energy; Excited-state Density; Correlation Energy
ID Code:9158
Deposited On:29 Oct 2010 08:59
Last Modified:31 May 2011 04:48

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