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Relativistic pseudopotential calculations on Xe 2 , RnXe, and Rn 2 : The van der Waals properties of radon
Author(s) -
Runeberg Nino,
Pyykkö Pekka
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)66:2<131::aid-qua4>3.0.co;2-w
Subject(s) - van der waals force , pseudopotential , van der waals strain , hamaker constant , van der waals radius , van der waals surface , chemistry , counterpoise , physics , spin (aerodynamics) , molecule , atomic physics , thermodynamics , quantum mechanics , basis set
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 Rn 2 and RnXe. Van der Waals C 6 and C 8 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