Electron-propagator calculations on the photoelectron spectrum of ethylene

Journal of Chemical Physics

Volumn 114, Issue 1, 2001, Pages 130-135

  Dolgounitcheva, O ^a   Zakrzewski, V G ^a   Ortiz, J V ^a  

^a KANSAS STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CORRELATION METHODS; IONIZATION; MATHEMATICAL MODELS; PHOTOELECTRON SPECTROSCOPY;

ELECTRON PROPAGATOR CALCULATIONS; PHOTOELECTRON SPECTRUM;

ETHYLENE;

EID: 0035155328     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1328393     Document Type: Article

References (57)

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 Hel 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. vor 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); V. G. Zakrzewski and J. V. Ortiz, Int. J. Quantum Chem. 53, 583 (1995).
51. V. G. Zakrzewski and J. V. Ortiz, Int. J. Quantum Chem., Quantum Chem. Symp. 28, 23 (1994); V. G. Zakrzewski and J. V. Ortiz, Int. J. Quantum Chem. 53, 583 (1995).
52. R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981).
53. 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, GUISSIAN 98 (Revision A8) (Gaussian, Inc., Pittsburgh, PA, 1998).
54. V. G. Zakrzewski, O. Dolgounitcheva, and J. V. Ortiz, Int. J. Quantum Chem. 75, 607 (1999).
55. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).
56. 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.
57. E. Lindholm and L. Åsbrink, J. Electron Spectrosc. Relat. Phenom. 18, 121 (1980).