Electronic structure of the GdF molecule by frozen-core four-component relativistic configuration interaction calculations

Hiroshi Tatewaki, Yoshihiro Watanabe, Shigeyoshi Yamamoto, Eisaku Miyoshi

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

The electronic structure of GdF is calculated based on frozen-core four-component relativistic configuration interactions. The resulting excitation energies are fairly close to experiment and correctly designate the excited states. For instance, the existence of the experimentally inferred state at 0.55 eV above the ground state is confirmed, having Ω=13/2 with (4f75d+16s+1); it is 0. 58 eV above the ground state according to the present calculation.

Original languageEnglish
Article number044309
JournalJournal of Chemical Physics
Volume125
Issue number4
DOIs
Publication statusPublished - Aug 11 2006

All Science Journal Classification (ASJC) codes

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

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