Rare gas-benzene-rare gas interactions: structural properties and dynamic behavior

Area of Science:

• Computational Chemistry
• Molecular Dynamics
• Physical Chemistry

Background:

• Investigating the structural and dynamic behavior of small molecular clusters is crucial for understanding intermolecular forces.
• Benzene-rare gas complexes offer a model system to study interactions between aromatic and non-polar species.

Purpose of the Study:

• To explore the static and dynamic properties of trimers composed of one benzene molecule and two rare gas atoms.
• To analyze the stability and interconversion pathways between different isomeric configurations.

Main Methods:

• Static property calculations to determine stable configurations and energy landscapes.
• Molecular dynamics simulations to observe dynamic behavior and isomer interconversions at various temperatures.

Main Results:

• Two distinct configurations were identified: (1|1) with rare gas atoms on opposite sides of the benzene plane, and (2|0) with atoms on the same side.
• The (1|1) configuration is energetically more stable than (2|0).
• Frequent interconversions between (1|1) and (2|0) were observed, even at low temperatures, with the (2|0) isomer showing higher relative abundance near dissociation.

Conclusions:

• The dynamic interplay between isomers significantly influences their relative abundance.
• The observed higher abundance of the less stable (2|0) isomer suggests kinetic factors dominate near dissociation.
• These findings are independent of the specific rare gas atoms used.