Approximate energy of the 1Au(πn) electronic state of s-tetrazine

Interpretation of the observed levels of the in-plane antisymmetric vibration ν6b(b3g) of the 1B3u(S1) state of s-tetrazine reveals—by means of vibronic modeling calculations—a striking mixing of S1 with a 1Au(S2) state that lies about 9300 cm−1 above S1 and 27 500 cm−1 above the ground electronic s...

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Bibliographic Details
Published inJournal of molecular spectroscopy Vol. 129; no. 1; pp. 140 - 144
Main Author Innes, K.K.
Format Journal Article
LanguageEnglish
Published San Diego, CA Elsevier Inc 01.05.1988
Elsevier
Subjects
Atomic and molecular physics
Exact sciences and technology
Molecular properties and interactions with photons
Molecular spectra
Physics
Vibronic energy level
Isotope effect
Nitrogen heterocycle
Six membered ring
Theoretical study
Vibronic interaction
Isotopic species
Organic compounds
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Summary:Interpretation of the observed levels of the in-plane antisymmetric vibration ν6b(b3g) of the 1B3u(S1) state of s-tetrazine reveals—by means of vibronic modeling calculations—a striking mixing of S1 with a 1Au(S2) state that lies about 9300 cm−1 above S1 and 27 500 cm−1 above the ground electronic state S0. The states S2 and S0 exhibit independent evidence of weak vibronic coupling by ν16a(au), the ring torsional mode, and supports the magnitude of the S2-S0 energy gap, 3.4 eV. This is the only evidence of the position of the second π*n state of s-tetrazine that is based largely on experimental results.
ISSN:0022-2852
1096-083X
DOI:10.1016/0022-2852(88)90264-0