| Autor: |
Kroin, T, Michelin, S.E, Mazon, K.T, Almeida, D.P, Lee, M.-T |
| Zdroj: |
Journal of Molecular Structure: THEOCHEM; May 1999, Vol. 464 Issue: 1-3 p49-57, 9p |
| Abstrakt: |
In the present work, the distorted-wave approximation (DWA) is applied for the first time to study core-level excitations in molecules by electron impact. More specifically, we have calculated differential and integral cross sections for the X1Σg+→1,3Πu(carbon 1s 2σg→2πu) transitions in CO2in the 320–800eV incident energy range. The frozen-core generalized oscillator strengths (GOS) for the transition leading to singlet excited states calculated using both the DWA and the first Born approximation (FBA) at 1290eV are also reported. Our calculated DWA GOS are in general 20% lower than the corresponding FBA, results which seem to indicate that the FBA is not valid at that incident energy. Moreover, we have also calculated the ratios between the distorted-wave integral cross sections for the transitions leading to the triplet and the singlet excited states as a function of incident energy. The comparison of these data with the experimental ratio R(3A:1A) obtained by dividing the intensities of the autoionizing electrons from the same excited states in the 320–800eV range is encouraging. |
| Databáze: |
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