The electronic states of 1,2,4-triazoles: a study of 1H- and 1-methyl-1,2,4-triazole by vacuum ultraviolet photoabsorption and ultraviolet photoelectron spectroscopy and a comparison with ab initio configuration interaction computations.

@article{Palmer2012TheES,
  title={The electronic states of 1,2,4-triazoles: a study of 1H- and 1-methyl-1,2,4-triazole by vacuum ultraviolet photoabsorption and ultraviolet photoelectron spectroscopy and a comparison with ab initio configuration interaction computations.},
  author={Michael H. Palmer and Philip J. Camp and S{\o}ren Vr{\o}nning Hoffmann and Nykola C. Jones and Ashley R. Head and Dennis L. Lichtenberger},
  journal={The Journal of chemical physics},
  year={2012},
  volume={136 9},
  pages={
          094310
        }
}
The first vacuum ultraviolet absorption spectrum of a 1,2,4-triazole has been obtained and analyzed in detail, with assistance from both an enhanced UV photoelectron spectroscopic study and ab initio multi-reference multi-root configuration interaction procedures. For both 1H- and 1-methyl-1,2,4-triazoles, the first ionization energy bands show complex vibrational structure on the low-energy edges of otherwise unstructured bands. Detailed analysis of these bands confirms the presence of three… 
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11 Citations

11 Citations

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