Interpretation of Hund's multiplicity rule for the carbon atom

Kenta Hongo, Ryo Maezono, Yoshiyuki Kawazoe, Hiroshi Yasuhara, M. D. Towler, R. J. Needs

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27 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)7144-7147
Number of pages4
JournalJournal of Chemical Physics
Volume121
Issue number15
DOIs
Publication statusPublished - 2004 Oct 15

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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    Hongo, K., Maezono, R., Kawazoe, Y., Yasuhara, H., Towler, M. D., & Needs, R. J. (2004). Interpretation of Hund's multiplicity rule for the carbon atom. Journal of Chemical Physics, 121(15), 7144-7147. https://doi.org/10.1063/1.1795151