论文信息 - Excitation spectra for degenerate rearrangements

Excitation spectra for degenerate rearrangements

Abstract There is already a vast amount of literature on degenerate rearrangements. Graph theory as a tool seems to be used most often with the classical chemical approach to understand reaction mechanisms, less often with the analysis of NMR spectra as influenced by rearrangement processes, and seldom with the analysis of rovibronic spectra and the role of permutation-inversion group. Here we show how the graph-theoretical approach can be used to study the rovibronic spectral problem. The graph-theoretical procedure to estimate the zero-order splitting for rotational and vibrational quantum numbers J = K = M =0 and v = 0, 1 is elaborated in detail for the internal rotation of ethane and for the Berrypseudorotation of the trigonal bipyramidal skeleton (as for PF 5 ).

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