Theoretical Insights into the Vibrational Structure of Carbon Dioxide Rare-Gas Complexes
Larry Rodriguez,
Michael Natalizio,
Olaseni Sode
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. O… Show more
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