Interpretation of Hund's multiplicity rule for the carbon atom

Details Interpretation of Hund's multiplicity rule for the carbon atom Interpretation of Hund's multiplicity rule for the carbon atom

2004-08-06

arxiv.org/abs/cond-mat/0408147v1

Physics

Condensed Matter

Strongly Correlated Electrons

10 pages, no figures; System is atomic but the contents seems quite essential for understanding of magnetism. To be appeared i

Scientific paper

10.1063/1.1795151

Hund's multiplicity rule is investigated for the carbon atom using quantum Monte Carlo methods. Our calculations give an accurate account of electronic correlation and obey the virial theorem to high accuracy. This allows us to obtain accurate values for each of the energy terms and therefore to give a convincing explanation of the mechanism by which Hund's rule operates in carbon. We find that the energy gain in the triplet with respect to the singlet state is due to the greater electron-nucleus attraction in the higher spin state, in accordance with Hartree-Fock calculations and studies including correlation. The method used here can easily be extended to heavier atoms.

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