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

ABSTRACT: 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-CO₂ 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. Overall, the agreement between theory and experiment is excellent throughout the vibrational spectra. The observed slight splitting of the bending modes, resulting from their nondegeneracy in the complexes, is confirmed by our computations, and the results qualitatively agre

SUBMITTER: Rodriguez L 

PROVIDER: S-EPMC12867085 | biostudies-literature | 2024 May

REPOSITORIES: biostudies-literature