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Dispersion and polar flattening: noble gas–halogen complexes

Research output: Contribution to journalArticle

Original languageEnglish
Article number172
Number of pages6
JournalJournal of Molecular Modeling
Issue number7
Early online date22 Jun 2018
DateAccepted/In press - 7 Jun 2018
DateE-pub ahead of print - 22 Jun 2018
DatePublished (current) - Jul 2018


High-level ab initio calculations on the complexes between noble gas atoms (He, Ne, Ar, Kr, and Xe) and dihalogen molecules (F2, Cl2, Br2, and I2) reveal trends, both in interaction energies and the energy difference between the linear and T-shaped structures, that can be explained well in terms of dispersion interactions enhanced by polar flattening of the halogens. The partial discrepancies with experimental findings are discussed..

    Research areas

  • Coupled cluster calculations, Dispersion, Polar flattening, Van der Waals complexes


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