A study of the ground state of manganese dimer using quasidegenerate perturbation theory

Shigeyoshi Yamamoto, Hiroshi Tatewaki, Hiroko Moriyama, Haruyuki Nakano

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45 Citations (Scopus)

Abstract

We study the electronic structure of the ground state of the manganese dimer using the state-averaged complete active space self-consistent field method, followed by second-order quasidegenerate perturbation theory. Overall potential energy curves are calculated for the 1g+, 11u+, and 11Πu states, which are candidates for the ground state. Of these states, the 1g+ state has the lowest energy and we therefore identify it as the ground state. We find values of 3.29 Å, 0.14 eV, and 53.46 cm-1 for the bond length, dissociation energy, and vibrational frequency, in good agreement with the observed values of 3.4 Å, 0.1 eV, and 68.1 cm-1 in rare-gas matrices. These values show that the manganese dimer is a van der Waals molecule with antiferromagnetic coupling.

Original languageEnglish
Article number124302
JournalJournal of Chemical Physics
Volume124
Issue number12
DOIs
Publication statusPublished - 2006

All Science Journal Classification (ASJC) codes

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

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