Core shell excitation of 2-propenal (acrolein) at the O 1s and C 1s edges: An experimental and ab initio study

Journal of Chemical Physics

Volumn 118, Issue 3, 2003, Pages 1137-1145

  Duflot, D ^a   Flament, J P ^a   Walker, I C ^b   Heinesch, J ^c   Hubin Franskin, M J ^c  

^a UNIVERSITÉ DES SCIENCES ET TECHNOLOGIES DE LILLE   (France)

^b HERIOT WATT UNIVERSITY   (United Kingdom)

^c UNIVERSITY OF LIÈGE   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTROSCOPY; ALDEHYDES; BAND STRUCTURE; CARBON; COMPUTER SIMULATION; ELECTRON ENERGY LOSS SPECTROSCOPY; ELECTRON TRANSITIONS; GROUND STATE; IONIZATION; MOLECULAR SPECTROSCOPY; OPTIMIZATION; OXYGEN;

ACROLEIN; CORE SHELL EXCITATION; INNER-SHELL ELECTRON ENERGY LOSS SPECTROSCOPY; PROPENAL;

MOLECULAR DYNAMICS;

EID: 0037439715     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1527924     Document Type: Article

References (44)

1. A. D. Walsh, Trans. Faraday Soc. 41, 498 (1945)
2. A. D. Walsh, Trans. Faraday Soc. 42, 66 (1946).
3. M. F. Arendt, P. W. Browning, and L. J. Butler, J. Chem. Phys. 103, 5877 (1995).
4. C. E. Canosa-Mas, S. Carr, M.D. King, D. E. Shallcross, K. C. Thompson, and R. P. Wayne, Phys. Chem. Chem. Phys. 1, 4195 (1999).
5. C. E. Canosa-Mas, E. S. N. Cotter, J. Duffy, K. C. Thompson, and R. P. Wayne, Phys. Chem. Chem. Phys. 3, 3075 (2001).
6. J. E. Dickens, W. M. Irvine, A. Nummelin, H. Møllendal, S. Saito, S. Thorwith, A. Hjalmarson, and M. Ohishi, Spectrochim. Acta, Part A 57, 643 (2001).
7. J. B. Wright and J. Pranata, J. Mol. Struct.: THEOCHEM 460, 67 (1999).
8. M. Akita, N. Osaka, and K. Itoh, Surf. Sci. 405, 172 (1998).
9. J. C. de Jesús and F. Zaera, Surf. Sci. 430, 99 (1999).
10. J. C. de Jesús and F. Zaera, J. Mol. Catal. A: Chem. 138, 237 (1999).
11. F. Bournel, C. Laffon, Ph. Parent, and G. Tourillon, Surf. Sci. 350, 60 (1996).
12. F. Bournel, C. Laffon, Ph. Parent, and G. Tourillon, Surf. Sci. 359, 10 (1996).
13. C. W. Bock, Y. N. Panchenko, and S. V. Krasnoshchiokov, Chem. Phys. 125, 63 (1988).
14. S. Thakur, V. P. Gupta, and B. Ram, Spectrochim. Acta, Part A 53, 749 (1997).
15. V. Durier, A. Zanoun, A. Belaidi, and G. Vergoten, J. Mol. Struct. 476, 271 (1999).
16. W. H. Fang, J. Am. Chem. Soc. 121, 8376 (1999).
17. K. W. Paulisse, T. O. Friday, M. L. Graske, and W. F. Polik, J. Chem. Phys. 113, 184 (2000).
18. C. E. Brion, Comments At. Mol. Phys. 16, 249 (1985).
19. J. Stöhr, NEXAFS Spectroscopy, Springer Series in Surface Science (Springer, Berlin, 1992).
20. C. Hannay, J. Heinesch, U. Kleyens, and M.-J. Hubin-Franskin, Meas. Sci. Technol. 6, 1140 (1995).
21. M.-J. Hubin-Franskin, H. Aouni, D. Duflot, E. Motte-Tollet, C. Hannay, L. F. Feirrera, and G. Tourillon, J. Chem. Phys. 106, 35 (1997).
22. M.-J. Hubin-Franskin and J. Heinesch, Nucl. Instrum. Methods Phys. Res. A 477, 546 (2002).
23. F. Currell and C. M. John, Meas. Sci. Technol. 3, 1192 (1992).
24. R. N. S. Sodhi and C. E. Brion, J. Electron Spectrosc. Relat. Phenom. 34, 363 (1984).
25. F. W. Bobrowicz and W. A. Goddard, in Methods of Electronic Structure Theory, edited by H. F. Shaefer III (Plenum, New York, 1977), Chap. 4.
26. G. Chaban, M. W. Schmidt, and M. S. Gordon, Theor. Chem. Acc. 97, 88 (1997).
27. M. W. Schmidt, K. K. Baldridge, J.A. Boatz et al. J. Comput. Chem. 14, 1347 (1993).
28. S. Bodeur, P. Millié, and I. Nenner, Phys. Rev. A 41, 252 (1990).
29. T. Koopmans, Physica (Amsterdam) 1, 104 (1933).
30. E. R. Davidson, J. Comput. Phys. 17, 87 (1975).
31. B. Huron, J-P. Malrieu, and P. Rancurel, J. Chem. Phys. 58, 5745 (1973)
32. S. Evangelisti, J.-P. Daudey, and J.-P. Malrieu, Chem. Phys. 75, 91 (1983).
33. R. Cimiraglia, J. Chem. Phys. 83, 1746 (1985)
34. R. Cimiraglia and M. Persico, J. Comput. Chem. 8, 39 (1987)
35. R. Cimiraglia, Int. J. Quantum Chem. 60, 167 (1996).
36. C. Angeli, R. Cimiraglia, M. Persico, and A. Toniolo, Theor. Chem. Acc. 98, 57 (1997).
37. T. H. Dunning, J. Chem. Phys. 55, 716 (1971).
38. T. H.Dunning, Jr. and P. J. Hay, in Methods of Electronic Structure Theory, edited by H. F. Shaefer III (Plenum, New York, 1977), Chap. 1. pp 1-27.
39. E. A. Cherniak and C. C. Costain, J. Chem. Phys. 45, 104 (1966).
40. C. Blom, G. Grassi, and A. Bauder, J. Am. Chem. Soc. 106, 7427 (1984).
41. C. E. Blom, R. P. Møller, and Hs. H. Gønthard, Chem. Phys. Lett. 73, 483 (1980).
42. G. Distefano, M. Guerra, D. Jones, and A. Modelli, Chem. Phys. 68, 383 (1982).
43. D. Duflot, J.-P. Flament, J. Heinesch, and M.-J. Hubin-Franskin, J. Electron Spectrosc. Relat. Phenom. 113, 79 (2000).
44. M. N. Piancastelli, J. Electron Spectrosc. Relat. Phenom. 100, 167 (1999).