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

✍ Scribed by Nino Runeberg; Pekka Pyykkö

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 204 KB
Volume: 66
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1998)66:2<131::aid-qua4>3.0.co;2-w

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✦ Synopsis

Counterpoise-corrected supermolecular calculations on the title Ž . 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 and RnXe. Van der Waals C and C coefficients, which are in good 2 6 8

agreement with both experiment and TDMP2 calculations, were obtained from calculations at large distances.