Ab initio model potential calculations on the electronic spectrum of Ni2+-doped MgO including correlation, spin-orbit and embedding effects

Journal of Chemical Physics

Volumn 105, Issue 13, 1996, Pages 5321-5330

  Llusar, Rosa ^a   Casarrubios, Marcos ^b   Barandiarán, Zoila ^b   Seijo, Luis ^b  

^a UNIVERSITAT JAUME I   (Spain)

^b UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000517732     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472376     Document Type: Article

References (66)

1. W. Low, Phys. Rev. 109, 247 (1958).
2. R. Pappalardo, D. L. Wood, and J. R. C. Linares, J. Chem. Phys. 35, 1460 (1961).
3. J. E. Ralph and M. G. Townsend, J. Chem. Phys. 48, 149 (1968).
4. J. E. Ralph and M. G. Townsend, J. Phys. C 3, 8 (1970).
5. N. B. Manson, Phys. Rev. B 4, 2645, 2656 (1971).
6. W. E. Vehse, K. H. Lee, S. I. Yun, and W. A. Sibley, J. Luminiscence 10, 149 (1975).
7. M. V. Iverson and W. A. Sibley, J. Luminiscence 20, 311 (1979).
8. S. A. Payne, Phys. Rev. B 41, 6109 (1990).
9. R. J. Tonucci, S. M. Jacobsen, and W. M. Yen, Phys. Rev. B 43, 7377 (1991).
10. B. D. Bird, G. A. Osborne, and P. J. Stephens, Phys. Rev. B 5, 1800 (1972).
11. R. Moncorgé and T. Benyattou, Phys. Rev. B 37, 9186 (1988).
12. J. Koetke, K. Petermann, and G. Huber, J. Luminiscence 60&61, 197 (1994).
13. C. Campochiaro, D. S. McClure, P. Rabinowitz, and S. Dougal, Phys. Rev. B 43, 14 (1991).
14. M. J. L. Sangster and C. W. McCombie, J. Phys. C 3, 1498 (1970).
15. Z. Wen-Chen, Phys. Rev. B 40, 7292 (1989).
16. J. Sztucki, M. Daoud, and M. Kibler, Phys. Rev. B 45, 2023 (1992).
17. Tunable Solid-State Lasers, Springer Series in Optical Science, Vol. 47 edited by P. Hammerling, A. B. Budgor, and A. Pinto (Springer, Berlin, 1985).
18. L. Seijo and Z. Barandiarán, Int. J. Quantum Chem. (to be published).
19. S. R. Langhoff and C. W. Bauschlicher, Ann. Rev. Phys. Chem. 39, 181 (1988).
20. L. Seijo, Z. Barandiarán, and L. G. M. Pettersson, J. Chem. Phys. 98, 4041 (1993).
21. J. L. Pascual, L. Seijo, and Z. Barandiarán, J. Chem. Phys. 103, 4841 (1995).
22. S. López-Moraza, J. L. Pascual, and Z. Barandiarán, J. Chem. Phys. 103, 2117 (1995).
23. B. K. Teo, in EXAFS Spectroscopy, Technique and Applications, edited by B. K. Teo and D. C. Joy (Plenum, New York, 1981), p. 13.
24. S. López-Moraza and Z. Barandiarán, J. Chem. Phys. 105, 50 (1996).
25. Z. Barandiarán and L. Seijo, J. Chem. Phys. 89, 5739 (1988).
26. J. L. Pascual, L. Seijo, and Z. Barandiarán, J. Chem. Phys. 98, 9715 (1993).
27. J. L. Pascual and L. Seijo, J. Chem. Phys. 102, 5368 (1995).
28. Z. Barandiarán and L. Seijo, in Computational Chemistry: Structure, Interactions and Reactivity, Vol. 77B of Studies in Physical and Theoretical Chemistry, edited by S. Fraga (Elsevier, Amsterdam, 1992), pp. 435-461.
29. B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, Chem. Phys. 48, 157 (1980);
30. P. E. M. Siegbahn, A. Heiberg, J. Almlöf, and B. O. Roos, J. Chem. Phys. 74, 2384 (1981);
31. P. Siegbahn, A. Heiberg, B. Roos, and B. Levy, Phys. Scr. 21, 323 (1980).
32. R. Ahlrichs, P. Scharf, and C. Ehrhardt, J. Chem. Phys. 82, 890 (1985);
33. R. J. Gdanitz and R. Ahlrichs, Chem. Phys. Lett. 143, 413 (1988).
34. R. D. Cowan and D. C. Griffin, J. Opt. Soc. Am. 66, 1010 (1976).
35. Z. Barandiarán, L. Seijo, and S. Huzinaga, J. Chem. Phys. 93, 5843 (1990).
36. Z. Barandiarán and L. Seijo, Can. J. Chem. 70, 409 (1992).
37. J. H. Wood and A. M. Boring, Phys. Rev. B 18, 2701 (1978).
38. S. Katsuki and S. Huzinaga, Chem. Phys. Lett. 147, 597 (1988);
39. S. Huzinaga, J. Mol. Struct. (Theochem) 80, 51 (1991).
40. L. Seijo, J. Chem. Phys. 102, 8078 (1995);
41. M. Casarrubios and L. Seijo, Chem. Phys. Lett. 236, 510 (1995).
42. C. Teichteil, M. Pelissier, and F. Spiegelmann, Chem. Phys. 81, 273 (1983).
43. W. C. Ermler, Y. S. Lee, P. A. Christiansen, and K. S. Pitzer, Chem. Phys. Lett. 81, 70 (1981).
44. R. M. Pitzer and N. W. Winter, J. Phys. Chem. 92, 3061 (1988).
45. R. McWeeny, Proc. R. Soc. London, Ser. A 253, 242 (1959);
46. Rev. Mod. Phys. 32, 335 (1960);
47. M. Kleiner and R. McWeeny, Chem. Phys. Lett. 19, 476 (1973);
48. R. McWeeny, Methods of Molecular Quantum Mechanics (Academic, London, 1989).
49. S. Huzinaga and A. A. Cantu, J. Chem. Phys. 55, 5543 (1971);
50. S. Huzinaga, D. McWilliams, and A. A. Cantu, Adv. Quantum Chem. 7, 187 (1973).
51. B. G. Dick and A. W. Overhauser, Phys. Rev. 112, 90 (1958).
52. S. Huzinaga, Z. Barandiarán, L. Seijo, and M. Klobukowski, J. Chem. Phys. 86, 2132 (1987).
53. R. W. G. Wyckoff, Crystal Structures (Wiley, New York, 1963).
54. Detailed core and embedding AIMP data libraries in electronic format are available from the authors upon request or directly at the address http://sara.qfa.uam.es/Data/AIMPLibs.html.
55. O. Gropen, M. Sjøvoll, H. Strømsnes, E. Karlsen, O. Swang, and K. Faegri, Jr., Theor. Chim. Acta 87, 373 (1994).
56. H. M. Evjen, Phys. Rev. 39, 675 (1932).
57. A. J. H. Wachters, J. Chem. Phys. 52, 1033 (1970).
58. P. J. Hay, J. Chem. Phys. 66, 4377 (1977).
59. L. G. M. Pettersson (private communication).
60. T. H. Dunning and P. J. Hay, in Modern Theoretical Chemistry, edited by H. F. S. III (Plenum, New York, 1977).
61. K. Pierloot and L. G. Vanquickenborne, J. Chem. Phys. 93, 4154 (1990).
62. MOLCAS version 2, K. Andersson, M. R. A. Blomberg, M. P. Fülscher, V. Kellö, R. Lindh, P.-Å. Malmqvist, J. Noga, J. Olsen, B. O. Roos, A. J. Sadlej, P. E. M. Siegbahn, M. Urban, P.-O. Widmark, University of Lund, Sweden (1992).
63. ECPAIMP is an integral program for ECP and AIMP calculations written by L. G. M. Pettersson, L. Seijo, and M. A. Nygren.
64. K. Pierloot, E. Tsokos, and B. O. Roos, Chem. Phys. Lett. 214, 583 (1993).
65. J. Miralles, O. Castell, R. Caballol, and J. P. Malrieu, Chem. Phys. 172, 33 (1993).
66. 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 ECPAIMP integrals by L. Seijo.