Near Degeneracy Effects on the Low-Lying Spectrum of the Iron Atom

作者：Buendia E; Galvez F J; Maldonado P; Sarsa A^*

来源：Journal of Physical Chemistry A, 2010, 114(4): 1953-1956.

DOI：10.1021/jp909560b

The ground state and the LS terms coming from the ground-state configuration, [Ar]-3d(6)4s(2), of the iron atom are studied by carrying out an all electron Variational Monte Carlo calculation. Explicitly correlated trial functions including near degeneracy effects are used. The effect of electronic correlations and the importance of near degeneracy effects are systematically analyzed for the states here considered and compared with the experimental values. Correlations arc important to reproduce, even qualitatively, the low-lying spectrum of this atom. A significant quantitative improvement when comparing with the experimental values is achieved when near degeneracy is considered along with dynamic correlations in the variational trial wave function. Finally, the effect of relativity oil the results here reported is discussed.

• 出版日期2010-2-4