Two-component calculations of spin–orbit effects for a van der Waals molecule Rn2
✍ Scribed by Young-Kyu Han; Cheolbeom Bae; Yoon Sup Lee
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 138 KB
- Volume
- 72
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
Electronic structures of the weakly bound Rn were calculated by the 2 two-component Møller᎐Plesset second-order perturbation and coupled-cluster methods with relativistic 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 Ž . of electron correlations. Magnitudes of spin᎐orbit effects on D 0.7᎐3.0 meV and R e e Ž . y0.4 ; y2.2 A of Rn are comparable to previously reported values based on 2 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.