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A theoretical study of the methyl torsional modes in the a 3Au (T1) ← X 1Ag (S0) n → π* spectrum of biacetyl

AuthorsSenent, María Luisa ; Moule, D. C.; Smeyers, Y. G.; Peñalver, F. J.
Issue Date1994
CitationChemical Physics Letters 221(5-6): 512-517 (1994)
AbstractThe S0→T1 electronic band spectrum in biacetyl arising from the activity of the methyl torsion modes was simulated by RHF/UHF ab initio calculations. A fit 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-1. © 1994.
Identifiersdoi: 10.1016/0009-2614(94)00283-5
issn: 0009-2614
Appears in Collections:(CFMAC-IEM) Artículos
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