Electronegativity

Chemical physics

Krypton

Sublimation (psychology)

Atomic physics

Gas phase

Molecule

Inorganic chemistry

Dissociation (chemistry)

Physical chemistry

Bond-dissociation energy

Thermodynamics

Physics

Organic chemistry

Psychology

Psychotherapist

Chemical bond

Computational chemistry

Molecular orbital

Chemistry

Xenon

Noble gas

Halide

The Journal of Physical Chemistry A

This paper presents a systematic investigation of chemical bonding in a series of noble-gas halides in both the gas phase and the solid state. The crystalline environment was simulated by a cutoff type Madelung potential. Geometries, dissociation energies, force constants, and enthalpies of formation and of sublimation were determined. The calculated properties are in good agreement with available experimental data. The crystal field model is capable of reproducing all significant differences observed between the gas phase and the solid state. KrF4, XeCl2, and XeBr2 are predicted to be rather unstable against molecular dissociation. The stabilities of the dihalides follow the order KrF2 ≪ XeF2 < RnF2 and XeF2 ≫ XeCl2 ≈ XeBr2. The calculated trends account for the fact that only the heavier noble gases form compounds and that the electronegativity of the ligand has to be large. The outer polarization orbitals play an important role in the bonding. Relativistic effects on the molecular properties are negligible.

Chemical Bonding in XeF2, XeF4, KrF2, KrF4, RnF2, XeCl2, and XeBr2: From the Gas Phase to the Solid State