Abstract
We have calculated the sulfur 1s near-edge x-ray absorptionfine-structure (NEXAFS) spectra of SO2 adsorbed onPd(111) in terms of the multiple-scattering cluster andself-consistent field DV-Xα method. The physical originof the resonances in the NEXAFS spectra has been unveiled. Bythe multiple-scattering calculation we have for the first timeidentified two weak features appearing in S K-shell NEXAFS ofSO2/Pd(111), which locate near the π* andσ* resonances respectively. Meanwhile, aself-consistent DV-Xα cluster calculation has beenperformed to confirm the above conclusion. Our calculationresults for the local structure of SO2/Pd(111) arebroadly in agreement with those of Fourier-transform analysis ofthe surface-extended x-ray absorption fine structure.
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