Abstract
We report classical and quantum mechanical calculations of the vibrational energies of the CO/Cu(100) focusing on the CO–CO intermolecular coupling and the anharmonic coupling between the six CO–Cu modes. The normal mode analysis is used for the classical calculation, and the vibrational self-consistent field method is used to solve the vibrational eigenvalue problem for the quantum mechanical calculation. The vibrational frequencies of the six CO–Cu modes are obtained. A significant vibrational frequency change has been found in frustrated translational mode due to CO–CO intermolecular coupling. The agreement with recent experiments is generally quite good. Details of vibrational dynamics will be discussed with respect to the CO–CO coupling and the anharmonic coupling.
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