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A theoretical study of the methyl torsional modes in the a3Au (T1) ← X1Ag (S0) n → π* spectrum of biacetyl

✍ Scribed by M.L. Senent; D.C. Moule; Y.G. Smeyers; F.J. Peñalver

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
465 KB
Volume
221
Category
Article
ISSN
0009-2614

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✦ Synopsis

The S,,+T, electronic band spectrum in biacetyl arising from the activity of the methyl torsion modes was simulated by RHF/ UHF ab initio calculations. A tit of the calculated band spectrum to the cold jet phosphorescence excitation spectrum provided an assignment of the major bands and predicted that the system origin should lie at 19500 cm-'.

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