Theoretical Insights into the Vibrational Structure of Carbon Dioxide Rare-Gas Complexes.

Two new flexible-monomer two-body ab initio potential energy surfaces (PESs) for the neon and krypton van der Waals complexes with carbon dioxide were developed, extending our previous work on the Ar-CO molecule. The accuracy of the PESs was validated by their agreement with the vibrational spectrum of the rare-gas complexes. The intermolecular and intramolecular vibrational excitation energies were computed at the vibrational self-consistent field and vibrational configuration interaction levels of theory.