Calculation of the vibronic structure of the X̃2Π photoelectron spectra of XCN, X=F, Cl, and Br

Journal of Chemical Physics

Volumn 124, Issue 4, 2006, Pages

  Mishra, Sabyashachi ^a   Vallet, Vaĺrie ^b   Poluyanov, Leonid V ^c   Domcke, Wolfgang ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

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

^c INSTITUTE OF PROBLEMS OF CHEMICAL PHYSICS   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON ENERGY ANALYZERS; ELECTRONIC STRUCTURE; MATHEMATICAL MODELS; PARAMETER ESTIMATION; PHOTOELECTRON SPECTROSCOPY; QUENCHING; SPECTRUM ANALYSIS; STRETCHING;

LINEAR VIBRONIC-COUPLING MODEL; RENNER-TELLER COUPLING; SPIN-ORBIT PARAMETERS;

HALOGEN COMPOUNDS;

EID: 42749107945     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2161186     Document Type: Article

References (53)

1. S. Leutwyler, J. P. Maier, and U. Spittel, J. Chem. Phys. 83, 506 (1985).
2. M. Allan and J. P. Maier, Chem. Phys. Lett. 41, 231 (1976).
3. J. Fulara, D. Klapstein, R. Kuhn, and J. P. Maier, J. Phys. Chem. 89, 4213 (1985).
4. F. J. Grieman, A. Mellroy, and J. Perkins, J. Chem. Phys. 84, 2481 (1986).
5. F. G. Celii, J. Fulara, J. P. Maier, and M. Rösslein, Chem. Phys. Lett. 131, 325 (1986).
6. W. J. Lafferty, D. R. Lide, and R. A. Toth, J. Chem. Phys. 43, 2063 (1965).
7. E. Heilbronner, V. Hornung, and K. A. Muszkat, Helv. Chim. Acta 53, 347 (1970).
8. J. M. Hollas and T. A. Sutherley, Mol. Phys. 22, 213 (1971).
9. G. Bieri, Chem. Phys. Lett. 46, 107 (1977).
10. B. Kovac, J. Phys. Chem. 91, 4231 (1987).
11. J. H. D. Eland, P. Baltzer, M. Lundqvist, B. Wannberg, and L. Karlsson, Chem. Phys. 212, 457 (1996).
12. J. H. D. Eland, P. Baltzer, L. Karlsson, and B. Wannberg, Chem. Phys. 222, 229 (1997).
13. T. J. Lee and S. C. Racine, Mol. Phys. 84, 717 (1995).
14. T. J. Lee, J. M. L. Martin, C. E. Dateo, and P. R. Taylor, J. Phys. Chem. 99, 15858 (1995).
15. D. C. Wang, F. T. Chau, E. P. F. Lee, A. K. Leung, and J. M. Dyke, Mol. Phys. 93, 995 (1998).
16. R. Renner, Z. Phys. 92, 172 (1934).
17. M. Biczysko and R. Tarroni, Chem. Phys. Lett. 415, 223 (2005).
18. L. V. Poluyanov and W. Domcke, Chem. Phys. 301, 111 (2004).
19. H. A. Bethe Hana and E. E. Salpeter, Quantum Mechanics of One- and Two-Electron Atoms (Springer, Berlin, 1957).
20. S. Mishra, V. Vallet, L. V. Poluyanov, and W. Domcke, J. Chem. Phys. 123, 124104 (2005).
21. H. Köppel, W. Domcke, and L. S. Cederbaum, Adv. Chem. Phys. 57, 59 (1984).
22. L. S. Cederbaum and W. Domcke, Adv. Chem. Phys. 36, 205 (1977).
23. J. A. Pople, Mol. Phys. 3, 16 (1960).
24. J. T. Hougen, J. Chem. Phys. 36, 519 (1962).
25. H. C. Longuet-Higgins, in Advances in Spectroscopy, edited by, H. W. Thompson, (Interscience, New York, 1961), Vol. II, p. 429.
26. T. Barrow, R. N. Dixon, and G. Duxbury, Mol. Phys. 27, 1217 (1974).
27. M. Perić, C. M. Marian, and S. D. Peyerimhoff, J. Mol. Spectrosc. 166, 406 (1994).
28. M. Perić, C. M. Marian, and S. D. Peyerimhoff, J. Chem. Phys. 114, 6086 (2001).
29. M. Perić, M. Mladenović, K. Tomić, and C. M. Marian, J. Chem. Phys. 118, 4444 (2003).
30. A. K. Wilson, D. E. Woon, K. A. Peterson, and T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999).
31. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
32. A. Bergner, M. Dolg, W. Kuechle, H. Stoll, and H. Preuss, Mol. Phys. 80, 1431 (1993).
33. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
34. M. J. Frisch, GAUSSIAN 98, Gaussian Inc., Pittsburg, PA, 2001.
35. J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 98, 8718 (1993).
36. H.-J. Werner, P. J. Knowles, R. D. Amos, MOLPRO, a package of ab initio programs; further details at http://www.tc.bham.ac.uk/molpro
37. H.-J. Werner, P. J. Knowles, R. D. Amos, MOLPRO, a package of ab initio programs; further details at http://www.tc.bham.ac.uk/molpro
38. A. Berning, M. Schweizer, H.-J. Werner, P. J. Knowles, and P. Palmieri, Mol. Phys. 98, 1823 (2000).
39. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985).
40. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985).
41. M. Dolg, Ph.D. thesis, Universität Stuttgart, 1989.
42. E. B. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations - The Theory of Infrared and Raman Vibrational Spectra (Dover, New York, 1980).
43. L. S. Cederbaum, J. Phys. B 8, 290 (1975).
44. W. von Niessen, J. Schirmer, and L. S. Cederbaum, Comput. Phys. Rep. 1, 57 (1984).
45. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988).
46. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988).
47. C. D. Esposti, P. G. Favero, S. Serenellini, and G. Cazzoli, J. Mol. Struct. 82, 221 (1982).
48. M. D. Harmony, V. W. Laurie, R. L. Kuczkowiski, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, and A. G. Maki, J. Phys. Chem. Ref. Data 8, 619 (1979).
49. M. Rösslein, M. A. Hanratty, and J. P. Maier, Mol. Phys. 68, 823 (1989).
50. D. H. Whiffen, Spectrochim. Acta, Part A A23, 1165 (1978).
51. V. K. Wang and J. Overend, Spectrochim. Acta, Part A A29, 1623 (1973).
52. A. Maki, J. Chem. Phys. 38, 1261 (1963).
53. Y. Nakashima, T. Ogawa, M. Matsuo, K. Tanaka, and T. Tanaka, Proceedings of the 18th International Conference on High Resolution Molecular Spectroscopy, Prague, Czech Republic, 8-12 September 2004 (unpublished), Abstract No. H45.