Ab initio potential energy surface and spectrum of the B (3Π) state of the HeI2 complex

Journal of Chemical Physics

Volumn 126, Issue 20, 2007, Pages

  Vald́s, Álvaro ^a   Prosmiti, Rita ^a   Villarreal, Pablo ^a   Delgado Barrio, Gerardo ^a   Werner, Hans Joachim ^b  

^a INSTITUTO DE MATEMÁTICAS Y FÍSICA FUNDAMENTAL   (Spain)

^b UNIVERSITY OF STUTTGART   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; COMPLEXATION; FLUORESCENCE; MOLECULAR STRUCTURE; POTENTIAL ENERGY; SPECTRUM ANALYSIS;

INTERACTION POTENTIAL; RELATIVISTIC PSEUDOPOTENTIALS; SPIN ORBIT COUPLING;

IODINE COMPOUNDS;

EID: 34249890503     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2737782     Document Type: Article

References (46)

1. K. Higgins, F.-M. Tao, and W. Klemperer, J. Chem. Phys. 109, 3048 (1998).
2. J. Williams, A. Rohrbacher, J. Seong, J. N. Marianayagam, K. C. Janda, R. Burcl, M. M. Szcześniak, G. Chalasiński, S. M. Cybulski, and N. Halberstadt, J. Chem. Phys. 111, 997 (1999).
3. F. Y. Naumkin, ChemPhysChem 2, 121 (2001).
4. R. Prosmiti, P. Villarreal, and G. Delgado-Barrio, Chem. Phys. Lett. 359, 473 (2002).
5. A. Vald́s, R. Prosmiti, P. Villarreal, and G. Delgado-Barrio, Chem. Phys. Lett. 357, 328 (2003).
6. R. Prosmiti, P. Villarreal, and G. Delgado-Barrio, Isr. J. Chem. 43, 297 (2003).
7. M. P. de Lara-Castells, A. A. Buchachenko, G. Delgado-Barrio, and P. Villarreal, J. Chem. Phys. 120, 2182 (2004).
8. J. P. Darr, R. A. Loomis, and A. B. McCoy, J. Chem. Phys. 120, 2677 (2004).
9. A. Garcia-Vela, J. Chem. Phys. 123, 124311 (2005).
10. A. Rohrbacher, J. Williams, and K. C. Janda, Phys. Chem. Chem. Phys. 1, 5263 (1999).
11. D. S. Boucher, M. D. Bradke, J. P. Darr, and R. A. Loomis, J. Phys. Chem. A 107, 6901 (2003).
12. J. P. Darr, J. J. Clennon, and R. A. Loomis, J. Chem. Phys. 122, 131101 (2005).
13. R. Hernández-Lamoneda and K. C. Janda, J. Chem. Phys. 123, 161102 (2005).
14. R. E. Smalley, L. Wharton, and D. H. Levy, J. Chem. Phys. 68, 671 (1978).
15. J. A. Blazy, B. M. DeKoven, T. D. Russell, and D. H. Levy, J. Chem. Phys. 72, 2439 (1980).
16. W. Sharfin, P. Kroger, and S. C. Wallace, Chem. Phys. Lett. 85, 81 (1982).
17. M. Gutmann, D. M. Willberg, and A. H. Zewail, J. Chem. Phys. 97, 8037 (1992).
18. D. G. Jahn, S. G. Clement, and K. C. Janda, J. Chem. Phys. 101, 283 (1994).
19. S. E. Ray, A. B. McCoy, J. J. Glennon, J. P. Darr, E. J. Fesser, J. R. Lancaster, and R. A. Loomis, J. Chem. Phys. 125, 164314 (2006).
20. R. Prosmiti, A. Vald́s, P. Villarreal, and G. Delgado-Barrio, J. Phys. Chem. A 108, 6065 (2004).
21. H.-J. Werner, P. J. Knowles, M. Schtz, MOLPRO, version 2002.6, a package of ab initio programs, Birmingham, UK, 2003.
22. M. Dolg, Habilitationsschrift, Universität Stuttgart, 1997.
23. K. A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys. 119, 11113 (2003).
24. See EPAPS Document No. E-JCPSA6-126-305721 for the computed interaction energies and fitting coefficients. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html).
25. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
26. W. Müller, J. Flesch, and W. Meyer, J. Chem. Phys. 80, 3297 (1984).
27. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988).
28. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988).
29. P. J. Knowles and H.-J. Werner, Theor. Chim. Acta 84, 95 (1992).
30. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985).
31. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985).
32. A. Berning, M. Schweizer, H.-J. Werner, P. J. Knowles, and P. Palmieri, Mol. Phys. 98, 1823 (2000).
33. P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993).
34. K. P. Huber and G. Herzberg, Constants of Diatomic Molecules, Molecular Spectra and Molecular Structure Vol. IV (Van Nostrand, Princeton, NJ, 1979).
35. W. A. de Jong, L. Visscher, and W. C. Nieuwpoort, J. Chem. Phys. 107, 9046 (1997).
36. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
37. S. M. Cybulski and R. R. Toczylowski, J. Chem. Phys. 111, 10520 (1999).
38. M. H. Alexander, Chem. Phys. 92, 337 (1985).
39. M.-L. Dubernet, D. Flower, and J. M. Hutson, J. Chem. Phys. 94, 7602 (1991).
40. R. J. Doyle, D. M. Hirst, and J. M. Hutson, J. Chem. Phys. 125, 184312 (2006).
41. D. S. Boucher, D. B. Strasfeld, R. A. Loomis, J. M. Herbert, S. A. Ray, and A. B. McCoy, J. Chem. Phys. 123, 104312 (2005).
42. J. T. Muckerman, Chem. Phys. Lett. 173, 200 (1990).
43. R. F. Smalley, L. Wharton, and D. H. Levy, J. Chem. Phys. 64, 3266 (1976).
44. J. A. Beswick, G. Delgado-Barrio, and J. Jortner, J. Chem. Phys. 0021-9606 10.1063/1.437941 70, 3895 (1979); J. A. Beswick and G. Delgado-Barrio, J. Chem. Phys. 73, 3653 (1980).
45. J. A. Beswick, G. Delgado-Barrio, and J. Jortner, J. Chem. Phys. 0021-9606 10.1063/1.437941 70, 3895 (1979); J. A. Beswick and G. Delgado-Barrio, J. Chem. Phys. 73, 3653 (1980).
46. S. K. Gray and C. E. Wozny, J. Chem. Phys. 94, 2817 (1991).