Dispersion and polar flattening: noble gas-halogen complexes

Legon AC, Sharapa D, Clark T (2018)


Publication Status: Published

Publication Type: Journal article

Publication year: 2018

Journal

Publisher: SPRINGER

Book Volume: 24

Journal Issue: 7

DOI: 10.1007/s00894-018-3711-y

Abstract

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.

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APA:

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

MLA:

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

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