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Electron binding energies of linear C3, C5, C7, and C9 clusters

J. Chem. Phys. 100, 6614 (1994); doi:10.1063/1.467071

Issue Date: 1 May 1994

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J. V. Ortiz and V. G. Zakrzewski
Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131
Electron propagator calculations are performed on the vertical ionization energies and electron affinities of linear C3, C5, C7, and C9 clusters with a variety of correlation approximations and basis sets. Estimates of adiabatic electron affinities are made as well, and are in excellent agreement with experiment. A bound, excited state of C<sup> - </sup><sub>9</sub> has been found. Correlation effects are large for the electron affinity calculations and for many vertical ionization energies. The Koopmans description of final states is valid for the Feynman–Dyson amplitudes, but for many cationic states there is considerable shakeup character. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 9 December 1993; accepted 24 January 1994
Permalink: http://link.aip.org/link/?JCPSA6/100/6614/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.40.+d
    Studies of special atoms and molecules Atomic and molecular clusters
  • YEAR: 1994

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0021-9606 (print)   1089-7690 (online)
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  1. W. Weltner and R. J. van Zee, Chem. Rev. 89, 1713 (1989).
  2. S. Yang, K. J. Taylor, M. J. Craycraft, J. Conceicao, C. L. Pettiette, O. Chesnovsky, and R. E. Smalley, Chem. Phys. Lett. 144, 431 (1988).
  3. D. W. Arnold, S. E. Bradforth, T. N. Kitsopoulos, and D. M. Neumark, J. Chem. Phys. 95, 8753 (1991).
  4. E. A. Rohlfing, D. M. Cox, and A. Kaldor, J. Chem. Phys. 81, 3322 (1984).
  5. R. Ramanathan, J. A. Zimmerman, and J. R. Eyler, J. Chem. Phys. 98, 7838 (1993), and references therein.
  6. J. D. Watts and R. J. Bartlett, J. Chem. Phys. 97, 3445 (1992).
  7. K. Ragavachari and J. S. Binkley, J. Chem. Phys. 87, 2191 (1987).
  8. J. V. Ortiz, J. Chem. Phys. 97, 7531 (1992).
  9. J. V. Ortiz, Chem. Phys. Lett. 216, 319 (1993).
  10. K. K. Sunil, A. Orendt, K. D. Jordan, and D. J. DeFrees, Chem. Phys. 89, 245 (1984).
  11. K. Ragavachari, Chem. Phys. Lett. 171, 249 (1990).
  12. L. Adamowicz, Chem. Phys. Lett. 180, 466 (1991).
  13. J. Linderberg and Y. Öhrn, Propagators in Quantum Chemistry (Academic, New York, 1973);
    14. B. T. Pickup and O. Goscinski, Mol. Phys. 26, 1013 (1973);
    L. S. Cederbaum and W. Domcke, Adv. Chem. Phys. 26, 206 (1977);
    J. Simons, Theor. Chem. Adv. Persp. 3, 1 (1978);
    M. F. Herman, K. F. Freed, and D. Yeager, Adv. Chem. Phys. 48, 1 (1981);
    W. von Niessen, J. Schirmer, and L. S. Cederbaum, Comput. Phys. Rep. 1, 57 (1984).
  14. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
  15. T. H. Dunning and P. J. Hay, in Methods of Electronic Structure Theory, edited by H. F. Schaefer (Plenum, New York, 1977).
  16. J. V. Ortiz, J. Chem. Phys. 99, 6716 (1993).
  17. V. G. Zakrzewski and W. von Niessen, J. Comput. Chem. 14, 13 (1993), and references therein.
  18. R. J. Bartlett, Ann. Rev. Phys. Chem. 32, 359 (1981), and references therein.
  19. J. M. Oakes and G. B. Ellison, J. Chem. Phys. 81, 3322 (1984).
  20. T. N. Kitsopoulos, C. J. Chick, Y. Zhao, and D. M. Neumark, J. Chem. Phys. 95, 5479 (1991).

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