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Photoelectron Spectra of C60H36 and C60H60

  • B. I. Dunlap (a1), J. W. Mintmire (a1), D. H. Robertson (a1), D. W. Brenner (a1), R. C. Mowrey (a1) and C. T. White (a1)...


We have calculated the electronic structure of icosahedrai C60H60 and tetrahedral C60H60 via an all-electron Gaussian-orbital based local-density functional approach. The one-electron wavefunctions and eigenvalues have been used in a first-order time-dependent perturbation theoretic calculation of the spherically averaged X-ray and ultraviolet pho-toemission cross-sections for these molecules.



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