Abstract
Recent developments in ab initio calculations of excited electronic states are making valuable contributions to the spectroscopy of the diazines. Pyridazine, pyrimidine and pyrazine have long been of great spectroscopic interest, and accurate calculations of excited-state energies, geometries and vibrational frequencies are useful tools for analysing their spectra. In most cases the lower singlet excited states of these compounds are well-characterised [1], but much less is known about the triplet states, notwithstanding phosphorescence excitation and triplet-triplet absorption studies. Since there are discrepancies between experiment and high-level ab initio calculations of diazine triplet states, there is a need for accurate experimental information.
© 1996 Optical Society of America
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