QUANTUM MOLECULAR INTERPRETATION OF THE ABSORPTION-SPECTRA OF NA5, NA6, AND NA7 CLUSTERS

The configuration-interaction study of the excited states of the most-stable structures of Na5, Na6, and Na7 clusters employing ab initio effective-core potential corrected by the core polarization potential predicts spectroscopic patterns which are in good agreement with the measured depletion spectra. A comparison of the transition energies and the oscillator strengths with the experimental data makes possible tentative structural assignments. Planar Na5 and Na6 structures and the three-dimensional pentagonal bipyramid for Na7 appear responsible for the recorded spectra. The full agreement between theory and experiment is present for Na6 and Na7. The measured cross sections and calculated oscillator strengths for Na5 compare better for lower transition energies than for higher ones. A many-electron description of the excited states of Na5, Na6, and Na7 yields a complete quantum molecular interpretation of the absorption spectra. From a comparison of the experimental and theoretical results the conclusion has been drawn that a transition from planarity to the three dimensionality takes place for Na7.