A Jahn-Teller Hamiltonian successfully accounts for all resolved levels of Cu3 electronic ground state observed in the emission spectra of Rohlfing and Valentini. The parameters of this model describe an energy surface moderately stabilized by distortion (D = 305 cm-1) with barriers to pseudorotation (111 cm-1) slightly less than the zero-point energy. The symmetric stretching frequency is assigned to be ωs = 269.5 cm-1. Calculated intensities agree roughly with experiment, and deviations point to additional excited-state complexity resulting from multistate interactions.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry