Dispersion and polar flattening: noble gas-halogen complexes

Journal article

Publication Details

Author(s): Legon AC, Sharapa D, Clark T
Journal: Journal of Molecular Modeling
Publisher: SPRINGER
Publication year: 2018
Volume: 24
Journal issue: 7
ISSN: 1610-2940


High-level ab initio calculations on the complexes between noble gas atoms (He, Ne, Ar, Kr, and Xe) and dihalogen molecules (F-2, Cl-2, Br-2, and I-2) 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.

FAU Authors / FAU Editors

Clark, Timothy apl. Prof. Dr.
Sharapa, Dmitry

External institutions with authors

University of Bristol

How to cite

Legon, A.C., Sharapa, D., & Clark, T. (2018). Dispersion and polar flattening: noble gas-halogen complexes. Journal of Molecular Modeling, 24(7). https://dx.doi.org/10.1007/s00894-018-3711-y

Legon, Anthony C., Dmitry Sharapa, and Timothy Clark. "Dispersion and polar flattening: noble gas-halogen complexes." Journal of Molecular Modeling 24.7 (2018).


Last updated on 2019-21-07 at 07:31