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Propylene oxide is one of the simplest organic chiral molecules and hasattracted considerable interest from the scientific community a few years ago,when it was discovered in the interstellar medium. Here, we report apreliminary study on the interaction between propylene oxide and rare-gasatoms, specifically He, Ne, and Ar. The interaction potentials as a function ofthe distance between the center-of-mass of propylene oxide and therare-gas-atom are calculated for fourteen leading configurations atCCSD(T)/aug-cc-pVDZ level of theory. Symmetry Adapted Perturbation Theory hasbeen employed for the analysis of the intermolecular potential, revealing thatmost of the contribution is given by dispersion and exchange forces.

A Quantum Chemical Approach for the Characterization of the Interaction Potential of Propylene Oxide with Rare-Gas Atoms (He, Ne, Ar)