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 language | English |
---|---|
Pages (from-to) | 139-143 |
Number of pages | 5 |
Journal | International Journal of Quantum Chemistry |
Volume | 72 |
Issue number | 2 |
DOIs | |
State | Published - 1999 |
Keywords
- Double-group configuration interaction
- Relativistic effective core potential
- Spin-orbit effect
- Two-component calculation
- Van der Waals interaction