DV-Xα Calculation on resonances in X-ray absorption spectra of SF6
1990; Elsevier BV; Volume: 143; Issue: 2 Linguagem: Inglês
10.1016/0301-0104(90)89099-c
ISSN1873-4421
AutoresHirohide Nakamatsu, Takeshi Mukoyama, Hirohiko Adachi,
Tópico(s)Advanced Chemical Physics Studies
ResumoWe have performed molecular orbital calculations for SF6, using the discrete-variational Xα method. The theoretical energies for the resonances near the X-ray absorption edges for the sulfur atom are in good agreement with the experimental results. The resonances correspond to the wavefunctions which have very large amplitude at the sulfur atom. The present results indicate that the resonances originate from the interference between the wavefunctions in the central sulfur atom those scattered by the surrounding fluorine atoms. Other types of resonances are also found and their wavefunctions are spread over the molecule.
Referência(s)