First-principles calculations of zero-field splitting parameters

Journal of Chemical Physics

Volumn 125, Issue 2, 2006, Pages

  Ganyushin, Dmitry ^a   Neese, Frank ^a  

^a UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; HAMILTONIANS; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; TRANSITION METALS;

BREIT-PAULI HAMILTONIAN; MEAN-FIELD APPROXIMATION; SPIN-FREE HAMILTONIAN; ZERO-FIELD SPLITTING (ZFS);

MOLECULAR PHYSICS;

EID: 33746069695     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2213976     Document Type: Article

References (107)

1. F. Neese, in The Quantum Chemical Calculation of NMR and EPR Properties, edited by M. Kaupp, M. Bühl, and V. G. Malkin (Wiley-VCH, Heidelberg, 2004), p. 541.
2. J. E. Harriman, Theoretical Foundations of Electron Spin Resonance (Academic, London, 1978).
3. R. McWeeny, Methods of Molecular Quantum Mechanics (Academic, London, 1992).
4. F. Neese, J. Am. Chem. Soc. (in press).
5. S. R. Langhoff, J. Chem. Phys. 61, 1708 (1974).
6. O. Vahtras, O. Loboda, B. Minaev, H. Ågren, and K. Ruud, Chem. Phys. 279, 133 (2002).
7. O. Zamani-Khamir and H. F. Hameka, J. Chem. Phys. 55, 2191 (1971).
8. R. H. Pritchard, C. W. Kern, O. Zamani-Khamiri, and H. F. Hameka, J. Chem. Phys. 56, 5744 (1972).
9. H. F. Hameka, J. Chem. Phys. 31, 315 (1959);
10. S. A. Boorstein and M. Gouterman, J. Chem. Phys., ibid. 39, 2443 (1963);
11. P. R. Surjan, K. Nemeth, M. Bennati, A. Grupp, and M. Mehring, Chem. Phys. Lett. 251, 115 (1996);
12. B. Bomfleur, M. Sironi, M. Raimondi, and J. Voitlander, J. Chem. Phys. 112, 1066 (2000);
13. S. R. Langhoff, E. R. Davidson, and C. W. Kern, J. Chem. Phys., ibid. 63, 4800 (1975).
14. B. A. Hess, R. J. Buenker, C. M. Marian, and S. D. Peyerimhoff, Chem. Phys. 71, 79 (1982).
15. C. Ribbing, M. Odelius, A. Laaksonen, and J. Kowaleski, Int. J. Quantum Chem., Symp. 24, 295 (1990);
16. C. Ribbing, K. Pierloot, and A. Ceulemans, Inorg. Chem. 37, 5227 (1998);
17. C. Ribbing and M. Odelius, Mol. Phys. 78, 1259 (1993).
18. O. Vahtras, H. Ågren, P. Jørgensen, H. J. A. Jensen, T. Helgakar, and J. Olsen, J. Chem. Phys. 96, 2118 (1992).
19. M. R. Pederson and S. N. Khanna, Phys. Rev. B 60, 9566 (1999).
20. T. T. Petrenko, T. L. Petrenko, and V. Y. Bratus', J. Phys.: Condens. Matter 14, 12433 (2002).
21. J. Kortus, T. Baruah, N. Bernstein, and M. R. Pederson, Phys. Rev. B 66, 9566 (2002).
22. M. Shoji, K. Koizumi, T. Hamamoto, T. Taniguchi, R. Takeda, Y. Kitagawa, T. Kawakami, M. Okumura, S. Yamanaka, and K. Yamaguchi, Polyhedron 24, 2708 (2005).
23. R. Takeda, S. Mitsuo, S. Yamanaka, and K. Yamaguchi, Polyhedron 24, 2238 (2005).
24. S. Sinnecker and F. Neese (submitted).
25. S. Zein and F. Neese, (unpublished).
26. A. Berning, M. Schweizer, H. J. Werner, P. J. Knowles, and P. Palmieri, Mol. Phys. 98, 1823 (2000).
27. M. Kleinschmidt, J. Tatchen, and C. M. Marian, J. Comput. Chem. 23, 824 (2002).
28. M. Kleinschmidt and C. M. Marian, Chem. Phys. 311, 71 (2005).
29. D. R. Yarkony, J. Chem. Phys. 84, 2075 (1986).
30. S. Yabushita, Z. Y. Zhang, and R. M. Pitzer, J. Phys. Chem. A 103, 5791 (1999).
31. N. Flocke, M. Barysz, J. Karwowski, and G. H. F. Diercksen, Int. J. Quantum Chem. 61, 1 (1997);
32. N. Flocke, M. Barysz, J. Karwowski, and G. H. F. Diercksen, Int. J. Quantum Chem., 61, 11 (1997);
33. N. Flocke, M. Barysz, J. Karwowski, and G. H. F. Diercksen, Int. J. Quantum Chem., 61, 21 (1997);
34. N. Flocke, Int. J. Quantum Chem., ibid. 61, 747 (1997).
35. D. G. Fedorov and J. P. Finley, Phys. Rev. A 64, 042502 (2001).
36. W. Pauli, Z. Phys. 43, 601 (1927);
37. G. Breit, Phys. Rev. 34, 553 (1929);
38. G. Breit, Phys. Rev., 36, 363 (1930);
39. G. Breit, Phys. Rev., 39, 616 (1932);
40. H. Bethe and E. Salpeter, Quantum Mechanics of One- and Two-Electron Atoms (Springer, Berlin, 1957).
41. T. E. H. Walker and W. G. Richards, J. Chem. Phys. 52, 1311 (1970).
42. S. Koseki, M. W. Schmidt, and M. S. Gordon, J. Phys. Chem. 96, 10768 (1992).
43. S. Koseki, M. S. Gordon, M. W. Schmidt, and N. Matsunaga, J. Phys. Chem. 99, 12764 (1995);
44. S. Koseki, M. W. Schmidt, and M. S. Gordon, J. Phys. Chem. A 102, 10430 (1998).
45. B. A. Hess, C. M. Marian, U. Wahlgren, and O. Gropen, Chem. Phys. Lett. 251, 365 (1996).
46. F. Neese, J. Chem. Phys. 122, 034107 (2005).
47. O. L. Malkina, B. Schimmelpfennig, M. Kaupp, B. A. Hess, P. Chandra, U. Wahlgren, and V. G. Malkin, Chem. Phys. Lett. 296, 93 (1998);
48. K. Ruud, B. Schimmelpfennig, and H. Ågren, Chem. Phys. Lett., ibid. 310, 215 (1999);
49. L. Gagliardi, B. Schimmelpfennig, L. Maron, U. Wahlgren, and A. Willetts, Chem. Phys. Lett., ibid. 344, 207 (2001);
50. A. V. Arbuznikov, J. Vaara, and M. Kaupp, J. Chem. Phys. 120, 2127 (2004);
51. O. L. Malkina, J. Vaara, B. Schimmelpfennig, M. Munzarova, V. G. Malkin, and M. Kaupp, J. Am. Chem. Soc. 122, 9206 (2000).
52. P. A. Malmqvist, B. O. Roos, and B. Schimmelpfennig, Chem. Phys. Lett. 357, 230 (2002).
53. B. Schimmelpfennig, AME, an atomic mean field integral programm, University of Stockholm, Stockholm, Sweden, 1996.
54. J. L. Whitten, J. Chem. Phys. 58, 4496 (1973);
55. O. Vahtras, J. Almlöf, and M. W. Feyereisen, Chem. Phys. Lett. 213, 514 (1993);
56. K. Eichkorn, O. Treutler, H. Ohm, M. Häser, and R. Ahlrichs, Chem. Phys. Lett., ibid. 240, 283 (1995);
57. K. Eichkorn, F. Weigend, O. Treutler, and R. Ahlrichs, Theor. Chem. Acc. 97, 119 (1997);
58. B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, J. Chem. Phys. 71, 3396 (1979).
59. M. Sjovoll, O. Gropen, and J. Olsen, Theor. Chem. Acc. 97, 301 (1997).
60. M. Böckmann, M. Klessinger, and M. C. Zerner, J. Phys. Chem. 100, 10570 (1996).
61. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic Structure Theory (Wiley, New York, 2000).
62. R. Manne and M. C. Zerner, Int. J. Quantum Chem., Quantum Chem. Symp. 19, 165 (1986).
63. R. Pauncz, Spin Eigenfunctions: Construction and Use (Plenum, New York, 1979).
64. A. Golebiewski and E. Broclawik, Int. J. Quantum Chem. 27, 613 (1985).
65. F. Neese, T. Petrenko, D. Ganyushin, and O. Gottfried, Coord. Chem. Rev. (in press).
66. M. E. Rose, Elementary Theory of Angular Momentum (Wiley, New York, 1967).
67. D. G. Fedorov, S. Koseki, M. W. Schmidt, and M. S. Gordon, Int. Rev. Phys. Chem. 22, 551 (2003);
68. C. M. Marian, in Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (Wiley-VCH, New York, 2001), Vol. 17;
69. F. Neese and E. I. Solomon, in Magnetoscience-From Molecules to Materials, edited by J. S. Miller and M. Drillon (Wiley, New York, 2002), Vol. 4.
70. F. Neese and E. I. Solomon, Inorg. Chem. 37, 6568 (1998);
71. in Magnetoscience-From Molecules to Materials, edited by J. S. Miller and M. Drillon (Wiley VCH, Weinheim, 2003), Vol. 4, p. 345.
72. M. Hanrath and B. Engels, Chem. Phys. 225, 197 (1997).
73. P. J. A. Ruttink, Int. J. Quantum Chem. 19, 413 (1981).
74. R. McWeeny and Y. Mizuno, Proc. R. Soc. London, Ser. A 259, 554 (1961).
75. F. Neese, ORCA, an ab initio, density functional and semiempirical program package, Max-Planck Institute for Bioinorganic Chemistry, Mülheim an der Ruhr, Germany, 2005.
76. R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta 35, 33 (1974);
77. R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta, 39, 217 (1975).
78. B. Huron, J. P. Malrieu, and P. Rancurel, J. Chem. Phys. 58, 5745 (1973);
79. S. Evangelisti, J. P. Daudey, and J. P. Malrieu, Chem. Phys. 75, 91 (1983).
80. J. Miralles, O. Castell, R. Caballol, and J. P. Malrieu, Chem. Phys. 172, 33 (1993).
81. V. M. Garcia, O. Castell, R. Caballol, and J. P. Malrieu, Chem. Phys. Lett. 238, 222 (1995).
82. F. Neese, J. Chem. Phys. 119, 9428 (2003).
83. F. Neese, Magn. Reson. Chem. 42, S187 (2004);
84. A. Fouqueau, S. Mer, M. E. Casida, L. M. L. Daku, A. Hauser, T. Mieva, and F. Neese, J. Chem. Phys. 120, 9473 (2004);
85. A. Fouqeau, M. E. Casida, L. M. Lawson, A. Hauser, and F. Neese, J. Chem. Phys., ibid. 122, 044110 (2005);
86. M. Wanko, M. Hoffmann, P. Strodel, W. Thiel, F. Neese, T. Frauenheim, and M. Elstner, J. Phys. Chem. B 109, 3606 (2005);
87. E. Bill, E. Bothe, P. Chaudhuri, K. Chlopek, D. Herebian, S. Kokatam, K. Ray, T. Weyhermüller, F. Neese, and K. Wieghardt, Chem.-Eur. J. 11, 204 (2004);
88. S. Blanchard, F. Neese, E. Bothe, E. Bill, T. Weyhermüller, and K. Wieghardt, Inorg. Chem. 44, 3636 (2005);
89. K. Ray, T. Weyhermüller, F. Neese, and K. Wieghardt, Inorg. Chem., ibid. 44, 5345 (2005);
90. J. Schöneboom, F. Neese, and W. Thiel, J. Am. Chem. Soc. 127, 5840 (2005).
91. A. Schäfer, C. Huber, and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994).
92. F. Weigend, M. Haeser, H. Patzelt, and R. Ahlrichs, Universität Karlsruhe, Karlsruhe, 2006, ftp.chemie.uni-karlsruhe.de/pub/basen
93. National Institute of Science and Technology, 2005, http://physics.nist.gov/cgi-bin/AtData/main_asd
94. R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta 35, 33 (1974).
95. B. A. Hess, in Proceedings of the Sixth Seminar on Computational Methods in Quantum Chemistry, edited by W. P. Kraemer and R. Beardsworth, Garching (1984).
96. D. G. Fedorov and M. S. Gordon, J. Chem. Phys. 112, 5611 (2000).
97. M. Kotzian, N. Rösch, and M. C. Zerner, Int. J. Quantum Chem., Quantum Chem. Symp. 25, 545 (1991).
98. B. A. Hess, C. M. Marian, and S. D. Peyerimhoff, in Modern Electronic Structure Theory, edited by D. Yarkony (World Scientific, Singapore, 1995).
99. G. A. Segal, R. W. Wetmore, and K. Wolf, Chem. Phys. 30, 269 (1978).
100. S. Grimme and M. Waletzke, J. Chem. Phys. 111, 5645 (1999).
101. O. Loboda, B. Minaev, O. Vahtras, B. Schimmelpfennig, H. Ågren, K. Ruud, and D. Jonsson, Chem. Phys. 286, 127 (2003).
102. O. Rubio-Pons, O. Loboda, B. Minaev, B. Schimmelpfennig, O. Vahtras, and H. Ågren, Mol. Phys. 101, 2103 (2003).
103. B. Minaev, O. Loboda, Z. Rinkevicius, O. Vahtras, and H. Ågren, Mol. Phys. 101, 2335 (2003).
104. K. P. Huber and G. Herzberg, in Constants of Diatomic Molecules, Molecular Spectra and Molecular Structure, Vol. 4 (Van Nostrand Reinhold, New York, 1979).
105. F. D. Wayne, P. B. Davies, and B. A. Thrush, Mol. Phys. 28, 989 (1974).
106. P. B. Davies, F. D. Wayne, and A. J. Stone, Mol. Phys. 28, 1409 (1974).
107. M. Tinkham and M. W. P. Strandberg, Phys. Rev. 97, 937 (1955).