Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
Search:
   
 
 
 
Previous Article
The ab initio model potential method: Lanthanide and actinide elements
In this paper we present relativistic core ab initio model potentials based on atomic Cowan–Griffin calculations, together with Wood–Boring spin-orbit operators and optimized Gaussian valenc...
Next Article
Electric properties of urea and thiourea
The major linear and nonlinear electric properties of urea and thiourea have been calculated at different levels of approximation with respect to the treatment of the electron correlation contribution...

Electron-propagator calculations on the photoelectron spectrum of ethylene

J. Chem. Phys. 114, 130 (2001); doi:10.1063/1.1328393

Issue Date: 1 January 2001

You are not logged in to this journal. Log in

O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz
Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701
Electron-propagator calculations are performed on the vertical ionization energies of ethylene with a sequence of correlation-consistent basis sets. Two methods are employed: the nondiagonal, renormalized, second-order (NR2) approximation and the third-order, algebraic, diagrammatic construction. The computational efficiency of the NR2 method permits the use of the correlation-consistent, pentuple zeta basis, which contains 402 contracted Gaussian functions. As the size of the basis set grows, NR2 results for outer-valence ionization energies steadily increase; NR2 errors with the largest basis set are less than ~0.15 eV. Agreement with prominent, inner-valence peaks is also satisfactory and the ratio of two pole strengths corresponding to inner-valence, 2Ag states is in close agreement with observed intensity ratios. ©2001 American Institute of Physics.
History: Received 24 July 2000; accepted 3 October 2000
Permalink: http://link.aip.org/link/?JCPSA6/114/130/1
BUY THIS ARTICLE   (US$24)
Download HTML Download Sectioned HTML Download PDF (62 kB) View Cart

KEYWORDS and PACS

Keywords
PACS
  • 31.25.Qm
    Electronic structure of atoms and molecules: theory Electron correlation calculations for atoms and molecules Electron correlation calculations for polyatomic molecules
  • 31.15.Ar
    Electronic structure of atoms and molecules: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Ab initio calculations
  • 33.60.-q
    Molecular properties and interactions with photons Photoelectron spectra
  • YEAR: 2001

RELATED DATABASES


To view database links for this article,
you need to log in.
To view database links for this article,
you need to log in.

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (56)
View in Separate Window/Tab
For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. J. V. Ortiz, in Computational Chemistry: Reviews of Current Trends, Vol. 2, edited by J. Leszczynski (World Scientific, Singapore, 1997), p. 1.
  2. J. V. Ortiz, V. G. Zakrzewski, and O. Dolgounitcheva, in Conceptual Trends in Quantum Chemistry, Vol. 3, edited by E. S. Kryachko (Kluwer, Dordrecht, 1997), p. 465.
  3. J. V. Ortiz, Adv. Quantum Chem. 35, 33 (1999).
  4. L. S. Cederbaum, J. Schirmer, W. Domcke, and W. von Niessen, Adv. Chem. Phys. 65, 115 (1986).
  5. E. R. Davidson and Y. A. Wang, Aust. J. Phys. 49, 247 (1996).
  6. J. Linderberg and Y. Öhrn, Propagators in Quantum Chemistry (Academic, London, 1973).
  7. J. Simons, in Theoretical Chemistry: Advances and Perspectives, Vol. 3, edited by H. Eyring and D. Henderson (Academic, New York, 1978), p. 1.
  8. R. McWeeny and B. T. Pickup, Rep. Prog. Phys. 43, 1065 (1980).
  9. Y. Öhrn and G. Born, Adv. Quantum Chem. 13, 1 (1981).
  10. M. F. Herman, K. Freed, and D. L. Yeager, Adv. Chem. Phys. 48, 1 (1981).
  11. W. von Niessen, J. Schirmer, and L. S. Cederbaum, Comput. Phys. Rep. 1, 57 (1984).
  12. O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz, Int. J. Quantum Chem. 65, 463 (1997).
  13. V. G. Zakrzewski, J. V. Ortiz, J. A. Nichols, D. Heryadi, D. L. Yeager, and J. T. Golab, Int. J. Quantum Chem. 60, 29 (1996).
  14. J. V. Ortiz, J. Chem. Phys. 104, 7599 (1996).
  15. J. Schirmer and L. S. Cederbaum, J. Phys. B 11, 1889 (1978).
  16. J. Schirmer, L. S. Cederbaum and O. Walter, Phys. Rev. A 28, 1237 (1983).
  17. J. Schirmer and G. Angonoa, J. Chem. Phys. 91, 1754 (1989).
  18. M. Deleuze, M. K. Scheller, and L. S. Cederbaum, J. Chem. Phys. 103, 3578 (1995).
  19. J. V. Ortiz, J. Chem. Phys. 108, 1008 (1998).
  20. A. D. Baker, C. Baker, C. R. Brundle, and D. W. Turner, Int. J. Mass Spectrom. Ion Phys. 1, 285 (1968).
  21. D. W. Turner, C. Baker, A. D. Baker, and C. R. Brundle, Molecular Photoelectron Spectroscopy (Wiley-Interscience, London, 1970).
  22. D. G. Streets and A. W. Potts, J. Chem. Soc., Faraday Trans. 2 70, 1505 (1974).
  23. G. Bieri, F. Burger, E. Heilbronner, and J. P. Maier, Helv. Chim. Acta 60, 2213 (1974).
  24. U. Gelius, J. Electron Spectrosc. Relat. Phenom. 5, 985 (1974).
  25. A. Berndtsson, E. Basilier, U. Gelius, J. Hedman, M. Klasson, R. Nilsson, C. Nordling, and S. Swensson, Phys. Scr. 12, 235 (1975).
  26. M. S. Banna and D. A. Shirley, J. Electron Spectrosc. Relat. Phenom. 8, 255 (1976).
  27. G. Bieri and L. Åsbrink, J. Electron Spectrosc. Relat. Phenom. 20, 149 (1980).
  28. K. Kimura, S. Katsumata, Y. Achiba, T. Yamazaki, and S. Iwata, Handbook of HeI Photoelectron Spectra of Fundamental Organic Molecules (Halsted, New York, 1980).
  29. M. P. Keane, A. Naves de Brito, N. Correira, S. Svensson, L. Karlsson, B. Wannberg, U. Gelius, S. Lunell, W. R. Salaneck, M. Löglund, D. B. Swanson, and A. G. MacDiarmid, Phys. Rev. B 45, 6390 (1992).
  30. S. J. Desjardins, A. D. O. Bawagan, and K. H. Tan, Chem. Phys. Lett. 196, 261 (1992).
  31. S. J. Desjardins, A. D. O. Bawagan, K. H. Tan, Y. Wang, and E. R. Davidson, Chem. Phys. Lett. 227, 519 (1994).
  32. S. J. Desjardins, A. D. O. Bawagan, Z. F. Liu, K. H. Tan, Y. Wang, and E. R. Davidson, J. Chem. Phys. 102, 6385 (1995).
  33. R. L. Martin and E. R. Davidson, Chem. Phys. Lett. 51, 237 (1977).
  34. K. H. Thunemann, R. J. Buenker, S. D. Peyerimhoff, and S.-K. Shih, Chem. Phys. 35, 35 (1978).
  35. K. Takeshita, J. Chem. Phys. 95, 1838 (1991).
  36. C. W. Murray and E. R. Davidson, Chem. Phys. Lett. 190, 231 (1992).
  37. A. Lisini, G. Fronzoni, and P. Decleva, Int. J. Quantum Chem. 52, 527 (1994).
  38. G. Fronzoni, P. Decleva, A. Lisini, and G. DeAlti, J. Electron Spectrosc. Relat. Phenom. 69, 207 (1994).
  39. H. Nakatsuji, J. Chem. Phys. 80, 3703 (1983).
  40. H. Wasada and K. Hirao, Chem. Phys. 138, 277 (1989).
  41. B. P. Hollebone, J. J. Neville, Y. Zheng, C. E. Brion, Y. Wang, and E. R. Davidson, Chem. Phys. 196, 13 (1995).
  42. W. von Niessen, G. H. F. Diercksen, L. S. Cederbaum, and W. Domcke, Chem. Phys. 18, 469 (1976).
  43. L. S. Cederbaum, W. Domcke, J. Schirmer, W. von Niessen, G. H. F. Diercksen, and W. P. Kramer, J. Chem. Phys. 69, 1591 (1978).
  44. J. Baker, Chem. Phys. Lett. 101, 136 (1983).
  45. J. Baker, Chem. Phys. 79, 117 (1983).
  46. D. Heryadi, C. T. Jones, and D. L. Yeager, J. Chem. Phys. 107, 5088 (1997).
  47. M. Ohno and W. von Niessen, Phys. Rev. B 55, 5466 (1997).
  48. M. Deleuze and L. S. Cederbaum, Int. J. Quantum Chem. 63, 465 (1997).
  49. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
  50. V. G. Zakrzewski and J. V. Ortiz, Int. J. Quantum Chem., Quantum Chem. Symp. 28, 23 (1994);
    51. V. G. Zakrzewski and J. V. Ortiz, Int. J. Quantum Chem. 53, 583 (1995).
  51. R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981).
  52. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Peterson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, J. A. Pople, GAUSSIAN 98 (Revision A8) (Gaussian, Inc., Pittsburgh, PA, 1998).
  53. V. G. Zakrzewski, O. Dolgounitcheva, and J. V. Ortiz, Int. J. Quantum Chem. 75, 607 (1999).
  54. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).
  55. This calculation was performed on an IBM RISC/6000 model 397 workstation; 320 Mb of central memory and 5.3 Gb of external disk memory were employed.
  56. E. Lindholm and L. Åsbrink, J. Electron Spectrosc. Relat. Phenom. 18, 121 (1980).

CITING ARTICLES
For access to citing articles, you need to log in.
For access to citing articles, you need to Log in.


Copyright © American Institute of Physics