Four-component relativistic configuration-interaction calculation using the reduced frozen-core approximation

Yoshihiro Watanabe, Osamu Matsuoka

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Abstract

The reduced frozen-core approximation (RFCA) was used for calculation of four-component relativistic configuration-interaction (CI). The CI calculations for ThO and AuH were reported and the RFCA was found to effectively describe unoccupied and ocuupied orbitals. The calculated spectroscopic constants were in agreement with the experimental values.

Original languageEnglish
Pages (from-to)9585-9590
Number of pages6
JournalJournal of Chemical Physics
Volume116
Issue number22
DOIs
Publication statusPublished - Jun 8 2002

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All Science Journal Classification (ASJC) codes

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

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