Vibronic coupling in the excited cationic states of ethylene: Simulation of the photoelectron spectrum between 12 and 18 eV

Journal of Chemical Physics

Volumn 122, Issue 20, 2005, Pages

  Hazra, Anirban ^a   Nooijen, Marcel ^b  

^a PRINCETON UNIVERSITY   (United States)

^b UNIVERSITY OF WATERLOO   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CATIONIC STATES; COUPLING CONSTANT; IONIZED STATE; PHOTOELECTRON SPECTRUM;

GEOMETRY; GROUND STATE; MOLECULAR STRUCTURE; OPTIMIZATION; PHOTOELECTRON SPECTROSCOPY; POSITIVE IONS; POTENTIAL ENERGY;

ETHYLENE;

EID: 20844462440     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1924594     Document Type: Article

References (43)

1. M. Born and R. Oppenheimer, Ann. Phys. 84, 457 (1927).
2. M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Oxford University Press, Oxford, UK, 1954).
3. C. J. Ballhausen and A. E. Hansen, Annu. Rev. Phys. Chem. 23, 15 (1972).
4. D. R. Yarkony, Rev. Mod. Phys. 68, 985 (1996).
5. M. A. Robb, M. Garavelli, M. Olivucci, and F. Bernardi, Reviews in Computational Chemistry (Wiley-VCH, New York, 2000), Vol. 15, Chap., pp. 87-146.
6. The Role of Degenerate States in Chemistry, Advances in Chemical Physics, Vol. 124, edited by, M. Baer, and, G. D. Billing, (Wiley-Interscience, New York, 2002).
7. H. Köppel, W. Domcke, and L. S. Cederbaum, Adv. Chem. Phys. 57, 59 (1984).
8. M. Musial and R. J. Bartlett, Chem. Phys. Lett. 384, 210 (2004).
9. A. D. Yau, S. A. Perera, and R. J. Bartlett, Mol. Phys. 100, 835 (2002).
10. T. Cvitaš, H. Güsten, and L. Klasinc, J. Chem. Phys. 70, 57 (1979).
11. J. E. Pollard, D. J. Trevor, J. E. Reutt, Y. T. Lee, and D. A. Shirley, J. Chem. Phys. 81, 5302 (1984).
12. D. M. P. Holland, D. A. Shaw, M. A. Hayes, L. G. Shpinkova, E. E. Rennie, L. Karlsson, P. Baltzer, and B. Wannberg, Chem. Phys. 219, 91 (1997).
13. K. Takeshita, J. Chem. Phys. 95, 1838 (1991).
14. H. Köppel, W. Domcke, L. S. Cederbaum, and W. von Niessen, J. Chem. Phys. 69, 4252 (1978).
15. H. Köppel, L. S. Cederbaum, and W. Domcke, J. Chem. Phys. 77, 2014 (1982).
16. Y. J. Bomble, K. W. Sattelmeyer, J. F. Stanton, and J. Gauss, J. Chem. Phys. 121, 5236 (2004).
17. E. Gromov, A. B. Trofimov, N. M. Vitkovskaya, H. Köppel, J. Schirmer, H. D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 121, 4585 (2004).
18. S. Mahapatra, V. Vallet, C. Woywod, H. Köppel, and W. Domcke, Chem. Phys. 304, 17 (2004).
19. J. Neugebauer, E. J. Baerends, and M. Nooijen, J. Chem. Phys. 121, 6155 (2004).
20. J. Neugebauer, E. J. Baerends, and M. Nooijen, J. Phys. Chem. A 109, 1168 (2005).
21. M. Nooijen, Int. J. Quantum Chem. 95, 768 (2003).
22. A. Hazra and M. Nooijen, Phys. Chem. Chem. Phys. 7, 1759 (2005).
23. A. Hazra, H. H. Chang, and M. Nooijen, J. Chem. Phys. 121, 2125 (2004).
24. W. Lichten, Phys. Rev. 131, 229 (1963).
25. F. T. Smith, Phys. Rev. 179, 111 (1969).
26. M. Baer, Mol. Phys. 40, 1011 (1980).
27. T. Pacher, L. S. Cederbaum, and H. Köppel, Adv. Chem. Phys. 84, 293 (1993).
28. H. Nakamura and D. G. Truhlar, J. Chem. Phys. 115, 10353 (2001).
29. Amsterdam density functional program, Theoretical Chemistry, Vrije Universiteit, Amsterdam; URL: http://www.scm.com
30. Amsterdam density functional program, Theoretical Chemistry, Vrije Universiteit, Amsterdam; URL: http://www.scm.com
31. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
32. T. H. Dunning, J. Chem. Phys. 55, 716 (1971).
33. M. Nooijen and R. J. Bartlett, J. Chem. Phys. 102, 3629 (1995).
34. J. F. Stanton and J. Gauss, J. Chem. Phys. 111, 8785 (1999).
35. J. F. Stanton, J. Gauss, J. D. Watts, ACES II program is a product of the Quantum Theory Project, University of Florida, 1992; integral packages included are VMOL, J. Almlof and P. R. Taylor; VPROPS, P. R. Taylor; and ABACUS, T. U. Helgaker, H. J. Aa Jensen, J. Olsen, P. Jorgensen, and P. R. Taylor.
36. N. C. Handy, R. H. Nobes, and H. J. Werner, Chem. Phys. Lett. 110, 459 (1984).
37. A. D. Walsh, Nature 159, 712 (1947).
38. D. A. McQuarrie and J. D. Simon, Physical Chemistry: A Molecular Approach (University Science Books, Sausalito, CA, 1997).
39. E. J. Heller, Acc. Chem. Res. 14, 368 (1981).
40. M. Nooijen and A. Hazra, VIBRON-a program for vibronic coupling and Franck-Condon calculations, with contributions from J. F. Stanton and K. Sattelmeyer, University of Waterloo, 2004.
41. G. Herzberg and E. Teller, Z. Phys. Chem. Abt. B 21, 410 (1933).
42. A. C. Albrecht, J. Chem. Phys. 33, 156 (1960).
43. R. J. Sension and B. S. Hudson, J. Chem. Phys. 90, 1377 (1989).