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Photoelectron Spectra of C60H36 and C60H60

Published online by Cambridge University Press:  25 February 2011

B. I. Dunlap ,
J. W. Mintmire ,
D. H. Robertson ,
D. W. Brenner ,
R. C. Mowrey  and
C. T. White
B. I. Dunlap
Affiliation:
Theoretical Chemistry Section, Naval Research Laboratory, Washington, DC 20375–5000.
J. W. Mintmire
Affiliation:
Theoretical Chemistry Section, Naval Research Laboratory, Washington, DC 20375–5000.
D. H. Robertson
Affiliation:
Theoretical Chemistry Section, Naval Research Laboratory, Washington, DC 20375–5000.
D. W. Brenner
Affiliation:
Theoretical Chemistry Section, Naval Research Laboratory, Washington, DC 20375–5000.
R. C. Mowrey
Affiliation:
Theoretical Chemistry Section, Naval Research Laboratory, Washington, DC 20375–5000.
C. T. White
Affiliation:
Theoretical Chemistry Section, Naval Research Laboratory, Washington, DC 20375–5000.
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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 247: Symposium N – Electrical, Optical, and Magnetic Properties of Organic Solid State Materials , 1992 , 351
Copyright
Copyright © Materials Research Society 1992

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References

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