Level of theory study of magnetic resonance parameters of chalcogen XY - (X, Y = O, S and Se) defects in alkali halides

Physical Chemistry Chemical Physics

Volumn 7, Issue 2, 2005, Pages 240-249

  Stevens, F ^a   Van Speybroeck, V ^a   Pauwels, E ^a   Vrielinck, H ^a   Callens, F ^a   Waroquier, M ^a  

^a GHENT UNIVERSITY   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

ALKALI HALIDE; BROMINE; CHALCOGEN; CHLORINE; HALIDE; HALOGEN; IODINE; ION; METAL; OXYGEN; POTASSIUM; RUBIDIUM; SELENIUM; SODIUM; SULFUR; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CORRELATION COEFFICIENT; CRYSTAL STRUCTURE; ELECTRON SPIN RESONANCE; EXPERIMENT; GEOMETRY; NUCLEAR MAGNETIC RESONANCE; THEORY;

CHALCOGENS; CHLORIDES; ELECTRON SPIN RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; POTASSIUM; POTASSIUM CHLORIDE; RUBIDIUM; SODIUM; SODIUM CHLORIDE;

EID: 12744254928     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b412408a     Document Type: Article

References (100)

1. M. Ashida, O. Morikawa, H. Arai and R. Kato, Prog. Cryst. Growth Charact. Mater., 1996, 33(1-3), 105.
2. R. Ye, H. Tazawa, M. Baba, K. Nishidate, L. O. Schwan and D. Schmid, Jpn. J. Appl. Phys. Part 2, 1998, 37, L1154.
3. R. Ye, H. Tazawa, M. Baba, K. Nishidate, L. O. Schwan and D. Schmid, J. Lumin., 2000, 87, 542.
4. A. A. Kalachev and V. V. Samartsev, Laser Phys., 2002, 12(8), 1114.
5. M. A. J. Rodgers and E. L. Poweres, Oxyradicals in Chemistry and Biology, Academic Press, New York, 1981.
6. I. Fridovich I, J. Biol. Chem., 1997, 272(30), 18515.
7. W. Känzig and M. H. Cohen, Phys. Rev. Lett., 1959, 3, 509.
8. R. Zeller and W. Känzig, Helv. Phys. Acta, 1967, 40, 845.
9. R. T. Shuey and H. R. Zeller, Helv. Phys. Acta, 1967, 40, 873.
10. J. R. Morton, J. Chem. Phys., 1965, 43, 3418.
11. J. R. Morton, J. Phys. Chem., 1967, 71, 89.
12. L. E. Vannotti and J. R. Morton, Phys. Rev., 1967, 161, 282.
13. L. E. Vannotti and J. R. Morton, Phys. Lett. A, 1967, 24, 250.
14. F. Callens, P. Matthys and E. Boesman, Phys. Status Solidi B, 1983, 118(1), K35.
15. P. Matthys, F. Callens and E. Boesman, Solid State Commun., 1983, 45(1), 1.
16. F. Callens, F. Maes, P. Matthys and E. Boesman, J. Phys. Condens. Matter, 1989, 1(1), 6921.
17. F. Maes, F. Callens, P. Matthys and E. Boesman, J. Phys. Chem. Solids, 1990, 51(11), 1289.
18. F. Maes, F. Callens, P. Matthys and E. Boesman, Phys. Status Solidi B, 1990, 161(1), K1.
19. F. Maes, P. Matthys, F. Callens and E. Boesman, Solid State Commun., 1991, 80(8), 583.
20. F. Maes, P. Matthys, F. Callens, P. Moens and E. Boesman, J. Phys., Condens. Matter, 1992, 4(1), 249.
21. F. Maes, S. Van Doorslaer, F. Callens, P. Moens, P. Matthys and E. Boesman, J. Phys.: Condens. Matter, 1994, 6(39), 8065.
22. S. Van Doorslaer, F. Maes, F. Callens, P. Moens and E. Boesman, J. Chem. Soc., Faraday Trans., 1994, 90(17), 2541.
23. S. Van Doorslaer, F. Callens, F. Maes and P. Matthys, J. Phys., Condens. Matter, 1995, 7(48), 9279.
24. S. Van Doorslaer, F. Callens, F. Maes and E. Boesman, Phys. Rev. B, 1996, 54(2), 1145.
25. S. Van Doorslaer, F. Maes F. Callens, P. Matthys and E. Boesman, J. Chem. Soc., Faraday Trans., 1996, 92(9), 1579.
26. F. Stevens, H. Vrielinck, F. Callens, E. Pauwels and M. Waroquier, Phys. Rev. B, 2002, 66, 134103.
27. F. Stevens, H. Vrielinck, F. Callens, E. Pauwels and M. Waroquier, Phys. Rev. B, 2003, 67, 104429.
28. A. A. Leitão, N. V. Vugman and C. E. Bielschowski, Chem. Phys. Lett., 2000, 321, 269.
29. A. A. Leitão, J. A. C. Neto, N. M. Pinhal, C. E. Bielschowsky and N. V. Vugman, J. Phys. Chem. A, 2001, 105(3), 614.
30. A. A. Leitão, N. V. Vugman and C. E. Bielschowsky, J. Phys. Chem. A, 2002, 106(41), 9569.
31. A. A. Leitão, R. B. Capaz, N. V. Vugman and C. E. Bielsehowsky, J. Mol. Struc.-Theochem., 2002, 580, 65.
32. P. Garcia-Fernandez, J. A. Aramburu, M. T. Barriuso and M. Moreno, Radiat. Eff. Defects Solids, 2002, 157(6-12), 829.
33. M. T. Barriuso, J. A. Aramburu and M. Moreno, J. Phys.: Condens. Matter, 2002, 14(25), 6521.
34. M. T. Barriuso, P. G. Fernandez, J. A. Aramburu and M. Moreno, Radiat. Eff. Defects Solids, 2003, 158(1-6), 131.
35. N. M. Atherton, Principles of Electron Spin Resonance, Prentice Hall, New York, 1993.
36. ADF, http://tc.chem.vu.nl/SCM, Department of Theoretical Chemistry, Vrije Universiteit Amsterdam.
37. E. J. Baerends, D. E. Ellis and P. Ros, Chem. Phys., 1973, 2, 41.
38. F. Guerra, O. Visser, J. G. Snijders, G. ter Velde and E. J. Baerends, in Methods and Techniques in Computational Chemistry METECC-95, eds. E. Clementi and G. Corongiu, Cagliari, 1995, pp. 305-395.
39. S. H. Vosko, L. Wilk and M. Nusair, Can. J. Phys., 1980, 58(8), 1200.
40. J. P. Perdew, Phys. Rev. B, 1986, 33(12), 8822.
41. A. D. Becke, Phys. Rev. A, 1988, 38(6), 3098.
42. C. Lee, W. Yang and R. G. Parr, Phys. Rev. B, 1988, 37, 785.
43. B. C. Johnson, P. M. W. Gill and J. A. Pople, J. Chem. Phys., 1993, 98(7), 5612.
44. T. V. Russo, R. L. Martin and P. J. Hay, J. Chem. Phys., 1994, 101(9), 7729.
45. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh and C. Fiolhais, Phys. Rev. B, 1992, 46(11), 6671.
46. E. van Lenthe, P. Wormer and A. van der Avoird, J. Chem. Phys., 1997, 107(7), 2488.
47. E. van Lenthe, A. van der Avoird and P. Wormer, J. Chem. Phys., 1997, 108(12), 4783.
48. F. Herman and F. Skilman, Atomic Structure Calculations, Prentice-Hall, Engelwood Cliffs, NJ, 1963.
49. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez and J. A. Pople, GAUSSIAN 03, (Revision A.1), Gaussian, Inc., Pittsburgh PA, 2003.
50. A. D. Becke, J. Chem. Phys., 1993, 98, 5648.
51. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh and C. Fiolhais, Phys. Rev. B, 1993, 48(7), 4978.
52. J. P. Perdew, K. Burke and Y. Wang, Phys. Rev. B, 1996, 54(23), 16533.
53. J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett., 1997, 78(7), 1396.
54. A. Frisch, M. J. Frisch and G. W. Trucks, GAUSSIAN 03 Users Reference, Gaussian Inc., 2003.
55. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 6/19/03, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory-which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the US Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the US Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
56. E. Glendening, D. Feller and M. Thompson, J. Am. Chem. Soc., 1994, 116, 10657.
57. V. Barone, in Recent Advances in Density Functional Methods, ed. D. P. Chong, World Scientific, Singapore, 1996.
58. P. C. Hariharan and J. A. Pople, Theor. Chim. Acta, 1973, 28, 213.
59. M. M. Francl, W. J. Petro, W. J. Hehre, J. S. Binkley, M. S. Gordon, D. J. DeFrees and J. A. Pople, J. Chem. Phys., 1982, 77, 3654.
60. J. A. Pople, J. Chem. Phys., 1980, 72, 650.
61. J.-P. Blaudeau, M. P. McGrath, L. A. Curtiss and L. Radom, J. Chem. Phys., 1997, 107, 5016.
62. L. A. Curtiss, M. P. McGrath, J.-P. Blaudeau, N. E. Davis, R. C. Binning and L. Radom, J. Chem. Phys., 1995, 103, 6104.
63. T. H. Dunning, J. Chem. Phys., 1989, 90, 1007.
64. D. E. Woon and T. H. Dunning, J. Chem. Phys., 1993, 98, 1358.
65. K. A. Peterson and T. H. Dunning, J. Chem. Phys., 2002, 117, 10548.
66. A. J. Sadlej, Collect. Czech. Chem. Commun., 1988, 53, 1995.
67. A. J. Sadlej, Theor. Chim. Acta, 1992, 79, 123.
68. A. J. Sadlej, Theor. Chim. Acta, 1992, 81, 45.
69. A. J. Sadlej, Theor. Chim. Acta, 1992, 81, 339.
70. F. Neese, J. Chem. Phys., 2001, 115, 11080.
71. J. E. Harriman, Theoretical Foundations of Electron Spin Resonance, Academic Press, New York, 1978.
72. C. Chang, M. Pelissier and P. Durand, Phys. Scr., 1986, 34, 394.
73. J.-L. Huelly, I. Lindgren, E. Lindroth, S. Lundqvist and A. M. Martensson-Pendrill, J. Phys. B, 1986, 19, 2799.
74. E. Van Lenthe, E. J. Baerends and J. Snijders, J. Chem. Phys., 1993, 99, 4597.
75. E. Pauwels, V. Van Speybroeck, P. Lahorte and M. Waroquier, J. Phys. Chem. A, 2001, 105, 8794.
76. N. Papanikolaou, R. Zeller, P. H. Dederichs and N. Stefanou, Comput. Mater. Sci., 1997, 8(1-2), 131.
77. C. P. Ewels, R. Jones, S. Oberg, J. Miro and P. Deak, Phys. Rev. Lett., 1996, 77(5), 865.
78. K. Jackson, M. R. Pederson and B. M. Klein, Phys. Rev. B, 1991, 43(3), 2364.
79. F. Stevens, H. Vrielinck, F. Callens and M. Waroquier, Solid State Commun., 2004, 132(11), 787.
80. H. M. Evjen, Phys. Rev., 1932, 39, 675.
81. N. W. Winter, R. M. Pitzer and D. K. Temple, J. Chem. Phys., 1987, 86, 3549.
82. N. W. Winter, R. M. Pitzer and D. K. Temple, J. Chem. Phys., 1987, 87, 2945.
83. S. Brazzelli, C. Di Valentin, G. Pacchioni, E. Giamello and M. Chiesa, J. Phys. Chem. B, 2003, 107, 8498.
84. R. Car and M. Parrinello, Phys. Rev. Lett., 1985, 55, 2471.
85. V. Van Speybroeck, E. Pauwels, F. Stevens, F. Callens and M. Waroquier, Int. J. Quantum Chem., 2004, accepted.
86. J. Hutter, P. Ballone, M. Bernasconi, P. Focher, E. Fois, S. Goedecker, M. Parrinello and M. E. Tuckermann, CPMD V3.7, Copyright IBM Corp 1990-2003, Copyright MPI für Festkörperforschung Stuttgart, 1997-2001.
87. R. E. Crandall, Exp. Math., 1999, 8(4), 367.
88. S. Patchkovskii and T. Ziegler, J. Chem. Phys., 1999, 111(13), 5730.
89. M. Stein, E. van Lenthe, E. J. Baerends and W. Lubitz, J. Phys. Chem. A, 2001, 105(2), 416.
90. V. G. Malkin, O. L. Malkina, M. E. Casida and D. R. Salahub, J. Am. Chem. Soc., 1994, 116(13), 5898.
91. L. Olsson and D. Cremer, J. Chem. Phys., 1996, 105, 8995.
92. P. Belanzoni, E. J. Baerends and M. Gribnau, J. Phys. Chem. A, 1999, 103(19), 3732.
93. M. Kaupp, C. Remenyi, J. Vaara, O. L. Malkina and V. G. Malkin, J. Am. Chem. Soc., 2002, 124(11), 2709.
94. K. W. Penfield, A. A. Gewirth and E. I. Solomon, J. Am. Chem. Soc., 1985, 107(15), 4519.
95. J. Swann and T. D. Westmorland, Inorg. Chem., 1997, 36(23), 5348.
96. M. Munzarova and M. Kaupp, J. Phys. Chem. A, 1999, 103(48), 9966.
97. G. Schreckenbach, J. Chem. Phys., 1999, 110(24), 11936.
98. F. Neese, J. Phys. Chem. A, 2001, 105, 4290.
99. A. V. Arbuznikov, M. Kaupp, V. G. Malkin, R. Reviakine and O. L. Malkina, Phys. Chem. Chem. Phys., 2002, 4(22), 5467.
100. A. C. Saladino and S. C. Larsen, J. Phys. Chem. A, 2003,107(11), 1872.