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Ionization energies of anthracene, phenanthrene, and naphthacene

J. Chem. Phys. 105, 8748 (1996); doi:10.1063/1.472654

Issue Date: 15 November 1996

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V. G. Zakrzewski, O. Dolgounitcheva, and J. V. Ortiz
Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131-1096
Ab initio electron propagator calculations on the lowest vertical ionization energies of anthracene, phenanthrene, and naphthacene have been performed with the partial third order and outer valence Green's function approximations. Agreement with photoelectron spectra is very close, enabling the clarification of previous assignments, some of which were contradictory. With the present approximations, Feynman–Dyson amplitudes are equivalent to canonical molecular orbitals. Plots of these one-electron functions aid in the interpretation of the spectra by revealing patterns of delocalization and locations of nodes. ©1996 American Institute of Physics.
History: Received 17 July 1996; accepted 16 August 1996
Permalink: http://link.aip.org/link/?JCPSA6/105/8748/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.15.Ry
    Molecular properties and interactions with photons Properties of molecules and molecular ions Ionization potentials, electron affinities, molecular core binding energy
  • 31.15.Ar
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Ab initio calculations
  • YEAR: 1996

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (27)
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For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. The Molecular Biology of Cancer, edited by H. Busch (Academic, New York, 1974).
  2. H. Lee, E. Luna, M. Hinz, J. J. Stezowski, A. S. Kiselyov, and R. G. Harvey, J. Org. Chem. 60, 5604 (1995).
  3. Also see R. G. Harvey, Polycyclic Aromatic Hydrocarbons: Chemistry and Carcinogenesis (Cambridge University Press, Cambridge, 1991).
  4. S. M. Fetzer, C. Huang, R. G. Harvey, and P. R. LeBreton, J. Phys. Chem. 97, 2385 (1993).
  5. P. Cremonesi, E. Rogan, and E. Cavalieri, Chem. Res. Toxicol. 5, 346 (1992).
  6. R. Boschi, J. N. Murrell, and W. Schmidt, Discuss. Faraday Soc. 54, 116 (1972).
  7. P. A. Clark, F. Brogli, and E. Heilbronner, Helv. Chim. Acta 55, 1415 (1972).
  8. Also see F. Brogli and E. Heilbronner, Angew. Chem. 84, 551 (1972).
  9. D. G. Streets and T. A. Williams, J. Electron Spectrosc. Relat. Phenom. 3, 71 (1974).
  10. N. S. Hush, A. S. Cheung, and P. R. Hilton, J. Electron Spectrosc. Relat. Phenom. 7, 385 (1975).
  11. B. Ruscic, B. Kovac, L. Klasinc, and H. Güsten, Z. Naturforsch. 33a, 1006 (1974).
  12. R. Boschi, E. Clar, and W. Schmidt, J. Chem. Phys. 60, 4406 (1974).
  13. F. Brogli and E. Heilbronner, Theor. Chim. Acta 26, 289 (1972).
  14. W. Schmidt, J. Chem. Phys. 66, 828 (1977).
  15. S. Obenland and W. Schmidt, J. Amer. Chem. Soc. 97, 6633 (1975).
  16. J. Linderberg and Y. Öhrn, Propagators in Quantum Chemistry (Academic, New York, 1973).
  17. B. T. Pickup and O. Goscinski, Mol. Phys. 26, 1013 (1973).
  18. J. Simons, Theor. Chem. Adv. Persp. 3, 1 (1978).
  19. M. F. Herman, K. F. Freed, and D. L. Yeager, Adv. Chem. Phys. 48, 1 (1981).
  20. Y. Öhrn and G. Born, Adv. Quant. Chem. 13, 1 (1981).
  21. W. von Niessen, J. Schirmer, and L. S. Cederbaum, Comput. Phys. Rep. 1, 57 (1984).
  22. V. G. Zakrzewski, J. V. Ortiz, J. A. Nichols, D. Heryadi, and D. L. Yeager, Int. J. Quant. Chem. 60, 29 (1996).
  23. J. V. Ortiz, J. Chem. Phys. 104, 7599 (1996).
  24. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
  25. V. G. Zakrzewski and J. V. Ortiz, Int. J. Quant. Chem., Quant. Chem. Symp. 28, 23 (1994);
    26. Int. J. Quant. Chem. 53, 583 (1995).
  26. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, GAUSSIAN 94, Revision B.3, Gaussian, Inc., Pittsburgh, PA, 1995.
  27. Optimized total energies in a.u. for anthracene, phenanthrene and naphthacene are –536.039 50, –536.050 14, and –688.690 12, respectively.
  28. G. Schaftenaar, MOLDEN, CAOS/CAMM Center, The Netherlands, 1991.
  29. A. Streitwieser and C. H. Heathcock, Introduction to Organic Chemistry (Macmillan, New York, 1981).

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