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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)...

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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1. Krätschmer, W., Lamb, L.D., Fostiropolous, K., and Huffman, D.R., Nature 347, 354 (1990).
2. Haufler, R.E., Conceicao, J., Chibente, L.P.F, Chai, Y., Byrne, N.E., Flanagan, S., Haley, M.M., O'Brien, S.C., Pan, C., Xiao, Z., Billups, W.E., Ciufolini, M.A., Hauge, R.H., Margrave, J.L., Wilson, L.J., Curl, R.F., and Smalley, R.E., J. Phys. Che. 94, 8634 (1990).
3. Kroto, H.W., Allai, A.W., and Balm, S.R, Chem. Rev. 91, 1213 (1991).
4. Dunlap, B.I., Brenner, D.W., Mowrey, R.C., Mintmire, J.W., Robertson, D.H., and White, C.T., Mat. Res. Soc. Symp. Proc. 206, 687 (1991).
5. Dunlap, B.I., Brenner, D.W., Mintmire, J.W., Mowrey, R.C., and White, C.T., J. Phys. Chem. 95, 5763 (1991).
6. Brenner, D.W., Phys. Rev. B 42, 9458 (1990).
7. Scuseria, B.E., Chem. Phys. Lett 176, 423 (1991).
8. Cioslowski, J., Chem. Phys. Lett 181, 68 (1991).
9. Saunders, M., Science 253, 330 (1991).
10. McElvany, S.W. and Callahan, J.H., J. Phys. Chem. 95 6187 (1991).
11. Chase, S.J., Yu, R.Q., Mitch, M.G., and Lannin, J.S., preprint.
12. Meilunas, R., Chang, R.P.H., Lin, S., and Kappes, M.M., unpublished.
13. Perdew, J.P. and Zunger, A., Phys. Rev. B 23, 5948 (1981).
14. Dunlap, B.I. and Rösch, N., Advances in Quantum Chemistry, ed. Trickey, S.B. (Academic Press, New York, 1990) p. 317.
15. Dunlap, B.I., Adv. Chem. Phys. 69, 287 (1987).
16. Dunlap, B.I., Andzelm, J., and Mintmire, J.W., Phys. Rev. A 42, 63546359 (1990).
17. Mintmire, J.W., Dunlap, B.I., Brenner, D.W., Mowrey, R.C., and White, C.T. Phys. Rev. B 43, 14281 (1991).
18. Mintmire, J.W., Kutzler, F.W., and White, C.T., Phys Rev. B 36, 3312 (1987).
19. Mintmire, J.W. and White, C.T., Int. J. Quantum Chem. Symp. 17, 609 (1983).
20. Dunlap, B.I., Brenner, D.W., Mintmire, J.W., Mowrey, R.C., and White, C.T. J. Phys. Chem. 95, 8737 (1991).
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