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Photoelectron Spectra of C60H36 and C60H60
Published online by Cambridge University Press: 25 February 2011
Abstract
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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- Copyright © Materials Research Society 1992