engleski

Anharmonic vibrational spectra of acetylacetone

Spectroscopical proprieties of two energetically close conformers of acetylacetone have been investigated by using density functional methods. The calculated anharmonic frequencies are in very satisfactory agreement with experimental data. The low height of the conversion barrier explains why the signature of both conformers can be found in the vibrational spectrum.

density functional computation; harmonic approximation; anharmonic corrections

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