Konstanz 1998 – scientific programme
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MO: Molekülphysik
MO 12: Theorie: Dynamik
MO 12.1: Talk
Thursday, March 19, 1998, 11:00–11:15, M627
Fragmentierung von Molek"ulen nach Innerschalenanregung — •V. Brems, B.M. Nestmann, and S.D. Peyerimhoff — Lehrst. f. Theoret. Chemie, Univ. Bonn, Wegelerstr. 12, D-53115 Bonn
The MRD-CI ab initio method has been applied to the core-excited OCS model molecule. The overall process may be viewed as a sequence of three steps :
| Photo-excitation : | OCS + hν (≤ 170 eV) → OCS*[S(2p)−1] |
| Auto-ionization : | OCS* → OCS+ + e− (≈ 150 eV) |
| Dissociation : | OCS+ → S+ + CO, S + CO+, ... |
The sulphur L-shell excitation spectrum of OCS is calculated and compared to recent experimental data.[1] In order to model the nuclear dynamics of the core-excited molecule and interprete recent Auger electron-ion coincidence experiments [2], we discuss the potential surfaces corresponding to the S(2p) → π* electronic state and the first ionic OCS+ states which are the products of the auto-ionization process. This close collaboration between experiment and theory (SFB 334, C5) is expected to shed new lights on the femtosecond dynamics of small core-excited molecules.
[1] M. Coville, P. Morin and T.D. Thomas, private communication (1997)
[2] F. von Busch, private communication (1997)