RESUMO
Sulfur K-edge XANES has been measured for three sulfur model compounds, dibenzothiophene, dibenzothiophene sulfone, and aliphatic sulfur (DL-methionine). The spectra have been simulated with Density Functional Theory (DFT) by using a number of methods, including the half-core-hole approximation. Dipole transition elements were calculated and the transitions were convoluted with linearly increasing Gaussian functions in the first 20 eV of the near-edge region. In the case of dibenzothiophene, relaxation of the first excited states in the presence of the core-hole gave a further improvement. The theoretical results reproduce well the features of the spectra and give insight in the relation between geometric structure and molecular orbitals. Though DL-methionine and dibenzothiophene show a similar sharp rise of the white line, their molecular levels are quite different, pointing out the difficulties in finding useful "fingerprints" in the spectra for specific compounds.
Assuntos
Metionina/química , Compostos de Enxofre/química , Tiofenos/química , Modelos Moleculares , Análise Espectral , Raios XRESUMO
We have searched for the pion decay pi(+)-->&mgr;+X, where X is a neutral particle of mass 33.905 MeV. This process was suggested by the KARMEN Collaboration to explain an anomaly in their observed time distribution of neutrino induced reactions. Having measured the muon momentum spectrum of charged pions decaying in flight, we find no evidence for this process and place an upper limit on the branching fraction eta
