Valence shell electronically excited states of imidazole and 1-methylimidazole

The absolute photoabsorption cross section of imidazole, and that of 1-methylimidazole, have been measured from threshold up to 10.8 eV using synchrotron radiation. For each molecule, the absorption spectrum exhibits several broad bands due to transitions into excited valence states and some sharp s...

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Vydané v:Molecular physics Ročník 121; číslo 7-8
Hlavní autori: Holland, D. M. P., Shaw, D. A., Townsend, D., Powis, I.
Médium: Journal Article
Jazyk:English
Vydavateľské údaje: Abingdon Taylor & Francis 18.04.2023
Taylor & Francis Ltd
Predmet:
Absorption spectra
Banded structure
Excitation
excited valence and Rydberg states
Imidazole
Imidazole photoabsorption spectrum
natural transition orbitals
Oscillator strengths
Photoabsorption
Progressions
quantum defects
Rydberg states
Synchrotron radiation
Synchrotrons
Valence
ISSN:0026-8976, 1362-3028
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Popis
Shrnutí:The absolute photoabsorption cross section of imidazole, and that of 1-methylimidazole, have been measured from threshold up to 10.8 eV using synchrotron radiation. For each molecule, the absorption spectrum exhibits several broad bands due to transitions into excited valence states and some sharp structure associated with Rydberg states. Assignments have been proposed for some of the observed absorption bands using calculated transition energies and oscillator strengths. Quantum defect analyses have also helped guide these assignments. Natural transition orbital plots indicate that many of the electronically excited states have a mixed Rydberg/valence character. This mixing leads to irregularities in both the transition energies and the relative intensities of the absorption bands ascribed to Rydberg states. The vibrational progressions belonging to some of the Rydberg states have been interpreted using simulations of the corresponding cation's vibrational structure obtained within the Franck-Condon model employing harmonic frequencies and normal modes.
Bibliografia:ObjectType-Article-1
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content type line 14
ISSN:0026-8976
1362-3028
DOI:10.1080/00268976.2022.2122614