Formation of quasistationary states in polyatomic systems

Conclusions

The results from our analysis of quasistationary states in real molecules and solid clusters provide us with grounds for stating that the proposed method can be used successfully to predict the number of resonances of form in molecules and to obtain approximate estimates of their characteristics.

In studies in this area at the qualitative level, it is easy to establish the genealogy of the resonances (i.e., from which atomic states they have proceeded) and the effective value of the quantum number ℓ characterizing one resonance or another. In qualitative analysis, the mutual positions of the resonances are indicated approximately; with increasing number of atoms, the inaccuracy increases. Moreover, without carrying out the calculation, it is impossible to estimate the resonance energy, as it is impossible to distinguish reliably between resonances from collective free states of the discrete spectrum and from the rudiments of resonances.

Nonetheless, it is possible to use the proposed method to judge trends in the change of resonances from one compound to another. Particularly valuable, in our view, is the possibility that is offered here for the use of very nearly the entire arsenal of the qualitative LCAO-MO theory.

In order to obtain semiquantitative estimates of the characteristics of resonances, a model with potential wells is applicable. In simple cases, calculations using this model can be performed on a microcalculator.