Self-interaction-corrected electronegativities and hardness for atoms
作者： Candelaria Goycoolea , Mauricio Barrera , Fernando Zuloaga
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摘要: Electronegativity χ and hardness η for 54 atoms their positive negative ions are calculated by means of self-interaction-corrected DFT including correlation terms. The exchange potential energy is treated local spin density approximation corrected to account self-interaction effects as suggested Rae. highest occupied orbital eigenvalues identified the chemical μ± charged depending upon developing charge process. Values χ±δ η± different ionic species given several values δ. Average 〈χ〉 〈η〉 in sense Mulliken finite formula neutral also tabulated compared with from experimental data. agreement among them almost quantitative.
sci-hub.se 参考文章(27)
Pietro Cortona, New self-interaction-corrected local-density approximation to the density-functional theory Physical Review A. ,vol. 34, pp. 769- 776 ,(1986) , 10.1103/PHYSREVA.34.769
H. Hotop, W. C. Lineberger, Binding energies in atomic negative ions Journal of Physical and Chemical Reference Data. ,vol. 14, pp. 731- 750 ,(1975) , 10.1063/1.555524
Juvencio Robles, Libero J. Bartolotti, Electronegativities, electron affinities, ionization potentials, and hardnesses of the elements within spin polarized density functional theory Journal of the American Chemical Society. ,vol. 106, pp. 3723- 3727 ,(1984) , 10.1021/JA00325A003
Leonel Vera, Fernando Zuloaga, MSW-X.alpha. calculations of molecular electronegativities for copper complexes in the tetrahedral and square-planar limits The Journal of Physical Chemistry. ,vol. 88, pp. 6415- 6420 ,(1984) , 10.1021/J150669A070
Peter Politzer, A relationship between the charge capacity and the hardness of neutral atoms and groups Journal of Chemical Physics. ,vol. 86, pp. 1072- 1073 ,(1987) , 10.1063/1.452296
C.-O. Almbladh, U. von Barth, Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues Physical Review B. ,vol. 31, pp. 3231- 3244 ,(1985) , 10.1103/PHYSREVB.31.3231
S. Manoli, M. A. Whitehead, Electronegativities of the elements from density functional theory. I. The Hartree–Fock–Slater theory The Journal of Chemical Physics. ,vol. 81, pp. 841- 846 ,(1984) , 10.1063/1.447718
J.C. Watts, J.E. Huheey, Mulliken electronegativities and 119Sn Mössbauer shifts Chemical Physics Letters. ,vol. 14, pp. 89- 90 ,(1972) , 10.1016/0009-2614(72)87149-5
G. S. Painter, Improved correlation corrections to the local-spin-density approximation Physical Review B. ,vol. 24, pp. 4264- 4270 ,(1981) , 10.1103/PHYSREVB.24.4264
Mark R. Pederson, Chun C. Lin, Localized and canonical atomic orbitals in self‐interaction corrected local density functional approximation Journal of Chemical Physics. ,vol. 88, pp. 1807- 1817 ,(1988) , 10.1063/1.454104