Relativistic pseudopotential calculations on Xe2, RnXe, and Rn2: The van der Waals properties of radon

Abstract

Counterpoise-corrected supermolecular calculations on the title molecules at MP2, CCSD, and CCSD(T) levels are used to extract a van der Waals radius of 224 pm for Rn, 6 pm more than for Xe. The spin–orbit effects are found to significantly stabilize Rn2 and RnXe. Van der Waals C6 and C8 coefficients, which are in good agreement with both experiment and TDMP2 calculations, were obtained from calculations at large distances. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 66: 131–140, 1998