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Molecular photoionization cross sections in electron propagator theory: Angular distributions beyond the dipole approximation

J. Chem. Phys. 123, 114105 (2005); doi:10.1063/1.2043087

Published 22 September 2005

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G. M. Seabra
Department of Chemistry, Kansas State University, Manhattan, Kansas, 66506-3701

I. G. Kaplan
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, México, Distrito Federal 04510, México

J. V. Ortiz
Department of Chemistry, Kansas State University, Manhattan, Kansas, 66506-3701
Corrections to dipole approximation results for angular distributions in photoionization of first-row hydrides have determined by using Dyson orbitals calculated with ab initio electron propagator theory and by considering the full multipole expansion for the incident photon representation. The relative importance of first-order corrections which consist of electric quadrupole and magnetic dipole terms and of higher-order terms has been estimated as a function of photon energy. Multipole corrections to the dipole approximation depend on photon energy and on the characteristics of the Dyson orbitals. ©2005 American Institute of Physics
History: Received 28 July 2005; accepted 3 August 2005; published 22 September 2005
Permalink: http://link.aip.org/link/?JCPSA6/123/114105/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.80.Eh
    Autoionization, photoionization, and photodetachment of molecules
  • 31.15.Ar
    Ab initio calculations (atoms and molecules)
  • 33.60.-q
    Photoelectron spectra of molecules
  • 33.15.Kr
    Molecular electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility
  • YEAR: 2005

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (46)
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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. H. Bethe and H.H. Salpeter, Quantum Mechanics of One- and Two-Electron Atoms (Springer, Berlin, 1957).
  2. A.S. Davydov, Quantum Mechanics (Pergamon, Oxford, 1965).
  3. I. G. Kaplan and A. P. Markin, Opt. Spectrosc. 24, 475 (1968).
  4. I. G. Kaplan and A. P. Markin, Opt. Spectrosc. 25, 275 (1968).
  5. N. L. S. Martin, D. B. Thompson, R. P. Bauman, C. P. Caldwell, M. O. Krause, S. P. Frigo, and M. Wilson, Phys. Rev. Lett. 81, 1199 (1998).
  6. J. Cooper and R. N. Zare, J. Chem. Phys. 48, 942 (1968).
  7. H. K. Tseng, R. H. Pratt, S. Yu, and A. Ron, Phys. Rev. A 17, 1061 (1978).
  8. W. S. Wang, Y. S. Kim, R. H. Pratt, and A. Ron, Phys. Rev. A 25, 857 (1982).
  9. A. Bechler and R. H. Pratt, Phys. Rev. A 42, 6400 (1990).
  10. A. Bechler and R. H. Pratt, Phys. Rev. A 39, 1774 (1989).
  11. J. W. Cooper, Phys. Rev. A 47, 1841 (1993).
  12. J. W. Cooper, Phys. Rev. A 42, 6942 (1990).
  13. J. W. Cooper and S. T. Manson, Phys. Rev. 177, 157 (1969).
  14. M. O. Krause, Phys. Rev. 177, 151 (1969).
  15. F. G. Wuilleumier and M. O. Krause, Phys. Rev. A 10, 242 (1974).
  16. D. W. Lindle and O. Hemmers, J. Electron Spectrosc. Relat. Phenom. 100, 297 (1999).
  17. A. Devianko, O. Hemmers, S. Oblad et al., Phys. Rev. Lett. 84, 2116 (2000).
  18. J. Feagin, Phys. Rev. Lett. 88, 043001 (2002).
  19. O. Hemmers, H. Wang, P. Focke, I. A. Sellin, D. W. Lindle, J. C. Arce, J. A. Sheehy, and P. W. Langhoff, Phys. Rev. Lett. 87, 273003 (2001).
  20. R. Guillemin, H. Hemmers, D. W. Lindle et al., Phys. Rev. Lett. 89, 033002 (2002).
  21. P. W. Langhoff, J. C. Arce, J. A. Sheehy, O. Hemmers, H. Wang, P. Focke, I. A. Sellin, and D. W. Lindle, J. Electron Spectrosc. Relat. Phenom. 114–116, 23 (2001).
  22. P. W. Langhoff, J. C. Arce, and J. A. Sheehy, J. Electron Spectrosc. Relat. Phenom. 123, 117 (2002).
  23. A. N. Grum-Grzhimailo, J. Phys. B 36, 2385 (2003).
  24. I. G. Kaplan and A. P. Markin, Sov. Phys. Dokl. 14, 36 (1969).
  25. I. G. Kaplan and A. P. Markin, Sov. Phys. JETP 37, 216 (1973).
  26. G. M. Seabra, I. G. Kaplan, V. G. Zakrzewski, and J. V. Ortiz, J. Chem. Phys. 121, 4143 (2004).
  27. J.V. Ortiz, V.G. Zakrzewski, and O. Dolgounitcheva, in Conceptual Perspectives in Quantum Chemistry, edited by J.-L. Calais and E. Kryachko (Kluwer, Dordrecht, 1997), Vol. 3, p. 465.
  28. J. V. Ortiz, Adv. Chem. Phys. 33, 35 (1999).
  29. A.M. Ferreira, G. Seabra, O. Dolgounitcheva, V.G. Zakrzewski, and J.V. Ortiz, in Quantum Mechanical Predictions of Thermochemical Data, edited by J. Cioslowski (Kluwer, Dordrecht, 2001), p. 131.
  30. J. Linderberg and Y. Öhrn, Propagators in Quantum Chemistry, 2nd ed. (Wiley Interscience, Hoboken, New Jersey, 2004).
  31. G. D. Purvis and Y. Öhrn, J. Chem. Phys. 62, 2045 (1975).
  32. B. T. Pickup, Chem. Phys. 19, 193 (1977).
  33. G. Born and Y. Öhrn, Phys. Scr. 21, 378 (1980).
  34. M. K. Mishra and Y. Öhrn, Int. J. Quantum Chem., Quantum Chem. Symp. 14, 335 (1980).
  35. M. Deleuze, B. T. Pickup, and J. Delhalle, Mol. Phys. 83, 655 (1994).
  36. C. Moller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
  37. A. Szabo, and N.S. Ostlund, Modern Quantum Chemistry. (Introduction to Advanced Electronic Structure Theory) (Dover, New York, 1996).
  38. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
  39. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).
  40. J. V. Ortiz, J. Chem. Phys. 108, 1008 (1998).
  41. GAUSSIAN 2003, M.J. Frisch, G.W. Trucks, H.B. Schlegel, et al. Pittsburgh, PA, 2003.
  42. D. A. Allison and R. G. Cavell, J. Chem. Phys. 68, 593 (1978).
  43. K. Siegbahn, C. Nordling, G. Johansson, et al. ESCA Applied to Free Molecules, (North-Holland, Amsterdam, 1969).
  44. M. S. Banna, B. E. Mills, D. W. Davis, and D. A. Shirley, J. Chem. Phys. 61, 4780 (1974).
  45. M. S. Banna and D. A. Shirley, J. Chem. Phys. 63, 4759 (1975).
  46. M. Jung, B. Kräassig, D. S. Gemmell, E. P. Kanter, T. LeBrun, S. H. Southworth, and L. Young, Phys. Rev. A 54, 2127 (1996).

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