A THEORETICAL-STUDY OF THE METHYL TORSIONAL MODES IN THE (A)OVER-TILDE (3)A(U)(T(1))[-(X)OVER-TILDE(1)A(G)(S(0)) N-]PI-ASTERISK SPECTRUM OFBIACETYL

Authors
SENENT ML MOULE DC SMEYERS YG PENALVER FJ
Citation
Ml. Senent et al., A THEORETICAL-STUDY OF THE METHYL TORSIONAL MODES IN THE (A)OVER-TILDE (3)A(U)(T(1))[-(X)OVER-TILDE(1)A(G)(S(0)) N-]PI-ASTERISK SPECTRUM OFBIACETYL, Chemical physics letters, 221(5-6), 1994, pp. 512-517
Citations number
12
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
221
Issue
5-6
Year of publication
1994
Pages
512 - 517
Database
ISI
SICI code
0009-2614(1994)221:5-6<512:ATOTMT>2.0.ZU;2-8
Abstract
The S0 --> T1 electronic band spectrum in biacetyl arising from the ac tivity of the methyl torsion modes was simulated by RHF/UHF ab initio calculations. A fit of the calculated band spectrum to the cold jet ph osphorescence excitation spectrum provided an assignment of the major bands and predicted that the system origin should lie at 19500 cm-1.