Ab initio theoretical studies on U3+ and on the structure and spectroscopy of U3+ substitutional defects in Cs2NaYCl6, 5f26 d1 manifold

Journal of Chemical Physics

Volumn 118, Issue 12, 2003, Pages 5335-5346

  Seijo, Luis ^a   Barandiarán, Zoila ^a  

^a UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BAND STRUCTURE; CHEMICAL BONDS; CRYSTAL DEFECTS; ELECTRON TRANSITIONS; GROUND STATE; MOLECULAR DYNAMICS; MOLECULAR SPECTROSCOPY; MOLECULAR STRUCTURE; PERTURBATION TECHNIQUES; POSITIVE IONS; URANIUM;

ABSORPTION TRANSITION; EXCITED STATE; MULTIREFERENCE CONFIGURATION INTERACTION CALCULATION; SPIN-ORBIT RELATIVISTIC AB INITIO MODEL;

CESIUM COMPOUNDS;

EID: 0037461013     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1555120     Document Type: Article

References (54)

1. H. M. Crosswhite, H. Crosswhite, W. T. Carnall, and A. P. Paszek, J. Chem. Phys. 72, 5103 (1980).
2. M. Karbowiak, J. Drozdzynski, K. M. Murdoch, N. M. Edelstein, and S. Hubert, J. Chem. Phys. 106, 3067 (1997).
3. J. Ehrlich, P. F. Moulton, and R. M. Osgood, Jr., Opt. Lett. 4, 117 (1979).
4. M. Nikl, Phys. Status Solidi A 178, 595 (2000).
5. V. N. Makhov, N. M. Khaidukov, N. Y. Kirikova, M. Kirm, J. C. Krupa, T. V. Ouvarova, and G. Zimmerer, J. Lumin. 87, 1005 (2000).
6. I. Sokólska and S. Kück, Chem. Phys. 270, 355 (2001).
7. P. A. Tanner, C. S. K. Mak, and M. D. Faucher, Chem. Phys. Lett. 343, 309 (2001).
8. M. Laroche, M. Bettinelli, S. Girard, and R. Moncorgé, Chem. Phys. Lett. 311, 167 (1999).
9. P. J. Deren, W. Strek, E. Zych, and J. Drozdzynski, Chem. Phys. Lett. 332, 308 (2000).
10. M. Karbowiak, J. Drozdzynski, S. Hubert, E. Simoni, and W. Strek, J. Chem. Phys. 108, 10181 (1998).
11. D. Piehler, W. K. Kot, and N. Edelstein, J. Chem. Phys. 94, 942 (1991).
12. N. Edelstein, W. K. Kot, and J. C. Krupa, J. Chem. Phys. 96, 1 (1992).
13. K. M. Murdoch, R. Cavellec, E. Simoni, M. Karbowiak, S. Hubert, M. Illemassene, and N. M. Edelstein, J. Chem. Phys. 108, 6353 (1998).
14. S. Matsika and R. M. Pitzer, J. Phys. Chem. A 104, 4064 (2000).
15. S. Matsika, R. M. Pitzer, and D. T. Reed, J. Phys. Chem. A 104, 11983 (2000).
16. S. Matsika and R. M. Pitzer, J. Phys. Chem. A 105, 637 (2001).
17. S. Matsika, Z. Shang, S. R. Brozell, J.-P. Blaudeau, Q. Wang, and R. M. Pitzer, J. Phys. Chem. A 105, 3825 (2001).
18. L. Seijo and Z. Barandiarán, in Computational Chemistry: Reviews of Current Trends, edited by J. Leszczynski (World Scientific, Singapore, 1999), Vol. 4, p. 55.
19. L. Seijo and Z. Barandiarán, J. Chem. Phys. 115, 5554 (2001).
20. Z. Barandiarán and L. Seijo, J. Chem. Phys. (to be pulished).
21. Z. Barandiarán and L. Seijo, J. Chem. Phys. 89, 5739 (1988).
22. J. H. Wood and A. M. Boring, Phys. Rev. B 18, 2701 (1978).
23. L. Seijo, J. Chem. Phys. 102, 8078 (1995).
24. R. Llusar, M. Casarrubios, Z. Barandiarán, and L. Seijo, J. Chem. Phys. 105, 5321 (1996).
25. B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, Chem. Phys. 48, 157 (1980)
26. P. E. M. Siegbahn, A. Heiberg, J. Almlöf, and B. O. Roos, J. Chem. Phys. 74, 2384 (1981)
27. P. Siegbahn, A. Heiberg, B. Roos, and B. Levy, Phys. Scr. 21, 323 (1980).
28. K. Andersson, P. Å. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990).
29. K. Andersson, P. Å. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992).
30. A. Zaitsevskii and J. P. Malrieu, Chem. Phys. Lett. 223, 597 (1995).
31. J. Finley, P. Å. Malmqvist, B. O. Roos, and L. Serrano-Andrés, Chem. Phys. Lett. 288, 299 (1998).
32. Z. Barandiarán and L. Seijo, Can. J. Chem. 70, 409 (1992).
33. R. D. Cowan, and D. C. Griffin, J. Opt. Soc. Am. 66, 1010 (1976).
34. S. Huzinaga, L. Seijo, Z. Barandiarán, and M. Klobukowski, J. Chem. Phys. 86, 2132 (1987).
35. S. Huzinaga and A. A. Cantu, J. Chem. Phys. 55, 5543 (1971).
36. R. M. Pitzer and N. W. Winter, J. Phys. Chem. 92, 3061 (1988).
37. C. Teichteil, M. Pelissier, and F. Spiegelmann, Chem. Phys. 81, 273 (1983).
38. F. Rakowitz, M. Casarrubios, L. Seijo, and C. M. Marian, J. Chem. Phys. 108, 7980 (1998).
39. MOLCAS version 5, K. Andersson, M. Barysz, A. Bernhardsson et al., Lund University, Sweden, 2000.
40. COLUMBUS suite of programs (ARGOS, CNVRT, SCFPQ, LSTRN, CGDBG, and CIDBG.) R. M. Pitzer (principal author). See: A. H. H. Chang and R. M. Pitzer, J. Am. Chem. Soc. 111, 2500 (1989), and references therein for a description, CNVRT and LSTRN have been adapted to handle AIMP integrals by L. Seijo, CIDBG has been modified for spin-free-shifted spin-orbit CI calculations by M. Casarrubios.
41. L. Seijo, Z. Barandiarán, and B. Ordejón, Mol. Phys. 101, 73 (2003).
42. L. Seijo, Z. Barandiarán, and E. Harguindey, J. Chem. Phys. 114, 118 (2001).
43. T. H. Dunning and P. J. Hay, in Modern Theoretical Chemistry, edited by H. F. Schaefer, III (Plenum, New York, 1977).
44. Gaussian Basis Sets for Molecular Calculations, edited by S. Huzinaga (Elsevier, Amsterdam, 1984).
45. A. Al-Abdalla, Z. Barandiarán, L. Seijo, and R. Lindh, J. Chem. Phys. 108, 2005 (1998).
46. C. Reber, H. U. Güdel, G. Meyer, T. Schleid, and C. A. Daul, Inorg. Chem. 28, 3249 (1989).
47. M. Casarrubios and L. Seijo, J. Mol. Struct.: Theochem 426, 59 (1998).
48. S. Sugano, Y. Tanabe, and H. Kamimura, Multiplets of Transition-Metal Ions in Crystal (Academic, New York, 1970).
49. Z. Barandiarán and L. Seijo (unpublished).
50. C. A. Morrison, J. Chem. Phys. 72, 1001 (1980).
51. M. Bettinelli and R. Moncorgé, J. Lumin. 92, 287 (2001).
52. E. J. Heller, J. Chem. Phys. 62, 1544 (1975).
53. E. J. Heller, Acc. Chem. Res. 14, 368 (1981).
54. J. I. Zink and K. S. Shin, Advances in Photochemistry (Wiley, New York, 1991), Vol. 16, pp. 119-214.