Two-component calculations of spin-orbit effects for a van der Waals molecule Rn2

Young Kyu Han, Cheolbeom Bae, Yoon Sup Lee

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

Electronic structure of the weakly bound Rn2 were calculated by the two-component Møller-Plesset second-order perturbation and coupled-cluster methods with relativtstic effective core potentials including spin-orbit operators. The calculated spin-orbit effects are small, but depend strongly on the size of basis sets and the amount of electron correlations. Magnitudes of spin-orbit effects on Dc (0.7-3.0 meV) and R, (-0.4 ∼ -22 Å) of Rn2 are comparable to previously reported values based on configuration interaction calculations. A two-component approach seems to be a promising tool to investigate spin-orbit effects for the weak-bonded systems containing heavy elements.

Original languageEnglish
Pages (from-to)139-143
Number of pages5
JournalInternational Journal of Quantum Chemistry
Volume72
Issue number2
DOIs
StatePublished - 1999

Keywords

  • Double-group configuration interaction
  • Relativistic effective core potential
  • Spin-orbit effect
  • Two-component calculation
  • Van der Waals interaction

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