Dispersion and polar flattening: noble gas–halogen complexes

Anthony C. Legon, Dmitry Sharapa, Timothy Clark*

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)

2 Citations (Scopus)

Abstract

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..

Original languageEnglish
Article number172
Number of pages6
JournalJournal of Molecular Modeling
Volume24
Issue number7
Early online date22 Jun 2018
DOIs
Publication statusPublished - Jul 2018

Keywords

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

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