Quantum Monte carlo methods were used to analyze Hund's multiplicity rule for the carbon atom. An accurate account of electronic correlation was given by the calculation. It was shown 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. It was found that the method used can easily be extended to heavier atoms.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry