Dispersion and polar flattening: noble gas–halogen complexes

Anthony C. Legon; Dmitry Sharapa; Timothy Clark

doi:10.1007/s00894-018-3711-y

Dispersion and polar flattening: noble gas–halogen complexes

Anthony C. Legon, Dmitry Sharapa, Timothy Clark^*

^*Corresponding author for this work

School of Chemistry

Research output: Contribution to journal › Article (Academic Journal) › peer-review

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 language	English
Article number	172
Number of pages	6
Journal	Journal of Molecular Modeling
Volume	24
Issue number	7
Early online date	22 Jun 2018
DOIs	https://doi.org/10.1007/s00894-018-3711-y
Publication status	Published - Jul 2018

Keywords

Coupled cluster calculations
Dispersion
Polar flattening
Van der Waals complexes

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title = "Dispersion and polar flattening: noble gas–halogen complexes",

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..",

keywords = "Coupled cluster calculations, Dispersion, Polar flattening, Van der Waals complexes",

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T2 - noble gas–halogen complexes

AU - Legon, Anthony C.

AU - Sharapa, Dmitry

AU - Clark, Timothy

PY - 2018/7

Y1 - 2018/7

N2 - 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..

AB - 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..

KW - Coupled cluster calculations

KW - Dispersion

KW - Polar flattening

KW - Van der Waals complexes

UR - http://www.scopus.com/inward/record.url?scp=85049330171&partnerID=8YFLogxK

U2 - 10.1007/s00894-018-3711-y

DO - 10.1007/s00894-018-3711-y

M3 - Article (Academic Journal)

C2 - 29934938

AN - SCOPUS:85049330171

SN - 1610-2940

VL - 24

JO - Journal of Molecular Modeling

JF - Journal of Molecular Modeling

IS - 7

M1 - 172

ER -

Dispersion and polar flattening: noble gas–halogen complexes

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