Towards the blackbox computation of magnetic exchange coupling parameters in polynuclear transition-metal complexes: Theory, implementation, and application

Journal of Chemical Physics

Volumn 138, Issue 17, 2013, Pages

  Phillips, Jordan J ^a   Peralta, Juan E ^a  

^a CENTRAL MICHIGAN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL APPROXIMATIONS; DENSITY FUNCTIONAL THEORY CALCULATIONS; MAGNETIC COUPLING PARAMETERS; MAGNETIC EXCHANGE COUPLING; MAGNETIZATION VECTOR; PERTURBATIVE APPROACH; POLYNUCLEAR TRANSITION-METAL COMPLEXES; TRANSITION-METAL COMPLEX;

DENSITY FUNCTIONAL THEORY; EXCHANGE COUPLING; MAGNETIC COUPLINGS; METAL COMPLEXES; TRANSITION METALS;

HAMILTONIANS;

COORDINATION COMPOUND; TRANSITION ELEMENT;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; MAGNETISM; QUANTUM THEORY;

ALGORITHMS; COORDINATION COMPLEXES; MAGNETICS; MODELS, MOLECULAR; QUANTUM THEORY; TRANSITION ELEMENTS;

EID: 84877789420     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4802776     Document Type: Article

References (112)

1. H. B. Heersche, Z. de Groot, J. A. Folk, H. S. J. van der Zant, C. Romeike, M. R. Wegewijs, L. Zobbi, D. Barreca, E. Tondello, and A. Cornia, Phys. Rev. Lett. 96, 206801 (2006). 10.1103/PhysRevLett.96.206801
2. A. V. Postnikov, J. Kortus, and M. R. Pederson, Phys. Status Solidi B 243, 2533 (2006). 10.1002/pssb.200541490
3. B. Kok, B. Forbush, and M. McGloin, Photochem. Photobiol. 11, 457 (1970). 10.1111/j.1751-1097.1970.tb06017.x
4. D. Pantazis, M. Orio, T. Petrenko, S. Zein, E. Bill, W. Lubitz, J. Messinger, and F. Neese, Chem.-Eur. J. 15, 5108 (2009). 10.1002/chem.200802456
5. W. Heisenberg, Z. Phys. A: Hadrons Nucl. 49, 619 (1928); 10.1007/BF01328601
6. P. A. M. Dirac, Proc. R. Soc. London, Ser. A 123, 714 (1929). 10.1098/rspa.1929.0094
7. I. de P. R. Moreira and F. Illas, Phys. Chem. Chem. Phys. 8, 1645 (2006). 10.1039/b515732c
8. S. Blundell, Magnetism in Condensed Matter, Oxford Master Series in Condensed Matter Physics (Oxford University Press, Oxford, 2001).
9. C. J. Calzado, J. Cabrero, J. P. Malrieu, and R. Caballol, J. Chem. Phys. 116, 2728 (2002); 10.1063/1.1430740
10. C. J. Calzado, J. Cabrero, J. P. Malrieu, and R. Caballol, J. Chem. Phys. 116, 3985 (2002); 10.1063/1.1446024
11. C. J. Calzado, C. Angeli, D. Taratiel, R. Caballol, and J. P. Malrieu, J. Chem. Phys. 131, 044327 (2009). 10.1063/1.3185506
12. B. Bleaney and K. D. Bowers, Proc. R. Soc. London 214, 451 (1952). 10.1098/rspa.1952.0181
13. J. Miralles, O. Castell, R. Caballol, and J. P. Malrieu, Chem. Phys. 172, 33 (1993); 10.1016/0301-0104(93)80104-H
14. V. García, O. Castell, R. Caballol, and J. Malrieu, Chem. Phys. Lett. 238, 222 (1995); 10.1016/0009-2614(95)00438-A
15. O. Castell, V. M. García, C. Bo, and R. Caballol, J. Comput. Chem. 17, 42 (1996). 10.1002/(SICI)1096-987X(19960115)17:1<42::AID-JCC4>3.0. CO;2-0
16. K. Andersson, P. A. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990); 10.1021/j100377a012
17. K. Andersson, P. A. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992). 10.1063/1.462209
18. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); 10.1103/PhysRev.136.B864
19. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
20. G. E. Scuseria, J. Phys. Chem. A 103, 4782 (1999). 10.1021/jp990629s
21. D. Dai and M. H. Whangbo, J. Chem. Phys. 118, 29 (2003). 10.1063/1.1525809
22. D. Dai and M. H. Whangbo, J. Chem. Phys. 114, 2887 (2001). 10.1063/1.1342758
23. L. Noodleman, J. Chem. Phys. 74, 5737 (1981). 10.1063/1.440939
24. E. Ruiz, A. Rodríguez-Fortea, J. Cano, S. Alvarez, and P. Alemany, J. Comput. Chem. 24, 982 (2003). 10.1002/jcc.10257
25. T. A. OBrien and E. R. Davidson, Int. J. Quantum Chem. 92, 294 (2003). 10.1002/qua.10513
26. A. Bencini and F. Totti, J. Chem. Theory Comput. 5, 144 (2009). 10.1021/ct800361x
27. E. Ruiz, S. Alvarez, J. Cano, and V. Polo, J. Chem. Phys. 123, 164110 (2005). 10.1063/1.2085171
28. C. Adamo, V. Barone, A. Bencini, R. Broer, M. Filatov, N. Harrison, F. Illas, J. Malrieu, and I. de P. R. Moreira, J. Chem. Phys. 124, 107101 (2006). 10.1063/1.2178791
29. E. Ruiz, J. Cano, S. Alvarez, and V. Polo, J. Chem. Phys. 124, 107102 (2006). 10.1063/1.2178793
30. E. Ruiz, J. Cano, S. Alvarez, and P. Alemany, J. Comput. Chem. 20, 1391 (1999). 10.1002/(SICI)1096-987X(199910)20:13<1391::AID-JCC6>3.0.CO;2-J
31. M. Nishino, S. Yamanaka, Y. Yoshioka, and K. Yamaguchi, J. Phys. Chem. A 101, 705 (1997). 10.1021/jp962091l
32. F. Neese, Coord. Chem. Rev. 253, 526 (2009). 10.1016/j.ccr.2008.05.014
33. R. Caballol, O. Castell, F. Illas, I. de P. R. Moreira, and J. Malrieu, J. Phys. Chem. A 101, 7860 (1997). 10.1021/jp9711757
34. J. P. Perdew, A. Savin, and K. Burke, Phys. Rev. A 51, 4531 (1995). 10.1103/PhysRevA.51.4531
35. F. Illas, I. de P. R. Moreira, J. Bofill, and M. Filatov, Phys. Rev. B 70, 132414 (2004). 10.1103/PhysRevB.70.132414
36. K. N. Kudin, G. E. Scuseria, and E. Cances, J. Chem. Phys. 116, 8255 (2002). 10.1063/1.1470195
37. I. Rudra, Q. Wu, and T. Van Voorhis, Inorg. Chem. 46, 10539 (2007). 10.1021/ic700871f
38. M. Frisch, M. Head-Gordon, and J. Pople, Chem. Phys. 141, 189 (1990). 10.1016/0301-0104(90)87055-G
39. S. M. Colwell, C. W. Murray, N. C. Handy, and R. D. Amos, Chem. Phys. Lett. 210, 261 (1993). 10.1016/0009-2614(93)89131-Z
40. B. G. Johnson and M. J. Fisch, J. Chem. Phys. 100, 7429 (1994). 10.1063/1.466887
41. A. I. Liechtenstein, M. I. Katsnelson, V. P. Antropov, and V. A. Gubanov, J. Magn. Magn. Mater. 67, 65 (1987); 10.1016/0304-8853(87)90721-9
42. V. P. Antropov, M. I. Katsnelson, and A. I. Liechtenstein, Physica B 237-238, 336 (1997); 10.1016/S0921-4526(97)00203-2
43. The International Conference on the Physics of Transition Metals, Proceedings of the Yamada Conference XLV, edited by, J. Kanamori, A. Okiji, H. Shiba, M. Shiga, and, K. Terakura, (North-Holland/Elsevier, 1996);
44. M. I. Katsnelson and A. I. Lichtenstein, Phys. Rev. B 61, 8906 (2000); 10.1103/PhysRevB.61.8906
45. M. I. Katsnelson and A. I. Lichtenstein, J. Phys.: Condens. Matter 16, 7439 (2004). 10.1088/0953-8984/16/41/023
46. P. Bruno, Phys. Rev. Lett. 90, 087205 (2003). 10.1103/PhysRevLett.90. 087205
47. R. Valero, F. Illas, and D. G. Truhlar, J. Chem. Theory Comput. 7, 3523 (2011). 10.1021/ct200393s
48. H. Zhekova, M. Seth, and T. Ziegler, J. Chem. Theory Comput. 7, 1858 (2011). 10.1021/ct200141v
49. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. 314, 291 (1999). 10.1016/S0009-2614(99)01149-5
50. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996). 10.1016/0009-2614(96)00440-X
51. K. Yang, R. Peverati, D. G. Truhlar, and R. Valero, J. Chem. Phys. 135, 044118 (2011). 10.1063/1.3607312
52. Z. Li and W. Liu, J. Chem. Phys. 136, 024107 (2012). 10.1063/1.3676736
53. Y. Rasiel and D. R. Whitman, J. Chem. Phys. 42, 2124 (1965). 10.1063/1.1696255
54. D. P. Chong, J. Chem. Phys. 47, 4907 (1967). 10.1063/1.1701737
55. T. A. Weber, J. Chem. Phys. 52, 1498 (1970). 10.1063/1.1673158
56. N. Bjorna, J. Phys. B 4, 424 (1971). 10.1088/0022-3700/4/4/004
57. P. H. Dederichs, S. Blügel, R. Zeller, and H. Akai, Phys. Rev. Lett. 53, 2512 (1984). 10.1103/PhysRevLett.53.2512
58. R. Gebauer and S. Baroni, Phys. Rev. B 61, R6459 (2000). 10.1103/PhysRevB.61.R6459
59. R. Singer, M. Fähnle, and G. Bihlmayer, Phys. Rev. B 71, 214435 (2005). 10.1103/PhysRevB.71.214435
60. Q. Wu and T. Van Voorhis, Phys. Rev. A 72, 024502 (2005). 10.1103/PhysRevA.72.024502
61. R. Singer, F. Dietermann, D. Steiauf, and M. Fähnle, Phys. Rev. B 76, 052403 (2007). 10.1103/PhysRevB.76.052403
62. R. McWeeny, Phys. Rev. 126, 1028 (1962). 10.1103/PhysRev.126.1028
63. G. Diercksen and R. McWeeny, J. Chem. Phys. 44, 3554 (1966). 10.1063/1.1727264
64. J. Dodds, R. McWeeny, W. Raynes, and J. Riley, Mol. Phys. 33, 611 (1977). 10.1080/00268977700100561
65. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem. 16, 225 (1979). 10.1002/qua.560160825
66. W. B. Brown, J. Chem. Phys. 44, 567 (1966). 10.1063/1.1726727
67. N. Bjorna, J. Phys. B 5, 721 (1972); 10.1088/0022-3700/5/4/006
68. N. Bjorna, J. Phys. B 5, 732 (1972); 10.1088/0022-3700/5/4/007
69. N. Bjorna, Mol. Phys. 24, 1 (1972). 10.1080/00268977200101201
70. J. Cioslowski and M. Martinov, J. Chem. Phys. 101, 366 (1994). 10.1063/1.468143
71. J. J. Phillips and J. E. Peralta, J. Chem. Phys. 135, 184108 (2011). 10.1063/1.3660351
72. J. E. Peralta and V. Barone, J. Chem. Phys. 129, 194107 (2008). 10.1063/1.3013602
73. A. E. Clark and E. R. Davidson, J. Chem. Phys. 115, 7382 (2001); 10.1063/1.1407276
74. A. E. Clark and E. R. Davidson, Mol. Phys. 100, 373 (2002); 10.1080/00268970110095651
75. A. E. Clark and E. R. Davidson, J. Phys. Chem. A 106, 6890 (2002). 10.1021/jp020992q
76. M. J. Frisch, G. W. Trucks, H. B. Schlegel, Gaussian Develpment Version, Revision H.13, Gaussian, Inc., Wallingford, CT, 2010.
77. J. Slater, The Self-Consistent Field for Molecules and Solids. Quantum Theory of Molecules and Solids (McGraw-Hill, New York, 1974), Vol. 4;
78. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980). 10.1139/p80-159
79. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); 10.1103/PhysRevLett.77.3865
80. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (E) (1997); 10.1103/PhysRevLett.78.1396
81. M. Ernzerhof and J. P. Perdew, J. Chem. Phys. 109, 3313 (1998). 10.1063/1.476928
82. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999). 10.1063/1.478522
83. J. J. Phillips, J. E. Peralta, and B. G. Janesko, J. Chem. Phys. 134, 214101 (2011). 10.1063/1.3596070
84. V. P. Antropov, M. I. Katsnelson, B. N. Harmon, M. van Schilfgaarde, and D. Kusnezov, Phys. Rev. B 54, 1019 (1996); 10.1103/PhysRevB.54.1019
85. M. van Schilfgaarde and V. P. Antropov, J. App. Phys. 85, 4827 (1999). 10.1063/1.370495
86. G. Scalmani and M. J. Frisch, J. Chem. Theory Comput. 8, 2193 (2012). 10.1021/ct300441z
87. Y. A. Bernard, Y. Shao, and A. I. Krylov, J. Chem. Phys. 136, 204103 (2012). 10.1063/1.4714499
88. J. Cabrero, C. J. Calzado, D. Maynau, R. Caballol, and J. P. Malrieu, J. Phys. Chem. A 106, 8146 (2002). 10.1021/jp0204410
89. I. de P. R. Moreira, F. Illas, and R. L. Martin, Phys. Rev. B 65, 155102 (2002). 10.1103/PhysRevB.65.155102
90. X. Feng and N. M. Harrison, Phys. Rev. B 70, 092402 (2004). 10.1103/PhysRevB.70.092402
91. J. J. Phillips and J. E. Peralta, J. Chem. Phys. 134, 034108 (2011). 10.1063/1.3531696
92. J. J. Phillips and J. E. Peralta, J. Chem. Theory Comput. 8, 3147 (2012). 10.1021/ct3004904
93. J. E. Sarneski, H. H. Thorp, G. W. Brudvig, R. H. Crabtree, and G. K. Schulte, J. Am. Chem. Soc. 112, 7255 (1990). 10.1021/ja00176a027
94. E. M. Sproviero, J. A. Gascon, J. P. McEvoy, G. W. Brudvig, and V. S. Batista, J. Inorg. Biochem. 100, 786 (2006). 10.1016/j.jinorgbio.2006.01.017
95. C. Baffert, M. Orio, D. A. Pantazis, C. Duboc, A. G. Blackman, G. Blondin, F. Neese, A. Deronzier, and M. N. Collomb, Inorg. Chem. 48, 10281 (2009). 10.1021/ic901409y
96. S. Luo, I. Rivalta, V. Batista, and D. G. Truhlar, J. Phys. Chem. Lett. 2, 2629 (2011). 10.1021/jz201077n
97. T. C. Stamatatos, D. Foguet-Albiol, C. C. Stoumpos, C. P. Raptopoulou, A. Terzis, W. Wernsdorfer, S. P. Perlepes, and G. Christou, Polyhedron 26, 2165 (2007). 10.1016/j.poly.2006.10.025
98. R. W. Saalfrank, A. Scheurer, I. Bernt, F. W. Heinemann, A. V. Postnikov, V. Schunemann, A. X. Trautwein, M. S. Alam, H. Rupp, and P. Muller, Dalton Trans. 2006, 2865. 10.1039/b515980f
99. M. Malagoli and W. Thiel, Chem. Phys. 206, 73 (1996). 10.1016/0301-0104(96)00011-0
100. D. Griffiths, Introduction to Quantum Mechanics, 2nd ed. (Prentice-Hall, Upper Saddle River, NJ, 2005), p. 255.
101. V. Weber and C. Daul, Chem. Phys. Lett. 370, 99 (2003). 10.1016/S0009-2614(02)02025-0
102. P. Pulay, J. Comput. Chem. 3, 556 (1982). 10.1002/jcc.540030413
103. H. Fukutome, Int. J. Quantum Chem. 20, 955 (1981). 10.1002/qua.560200502
104. B. Weiner and S. B. Trickey, Int. J. Quantum Chem. 69, 451 (1998). 10.1002/(SICI)1097-461X(1998)69:4<451::AID-QUA2>3.0.CO;2-U
105. Ph. Kurtz, F. Förster, L. Nordsröm, G. Bihlmayer, and S. Blügel, Phys. Rev. B 69, 024415 (2004). 10.1103/PhysRevB.69.024415
106. J. Mejía-López, A. H. Romero, M. E. Garcia, and J. L. Morán-López, Phys. Rev. B 74, 140405 (R) (2006). 10.1103/PhysRevB.74.140405
107. J. E. Peralta, G. E. Scuseria, and M. J. Frisch, Phys. Rev. B 75, 125119 (2007). 10.1103/PhysRevB.75.125119
108. F. Wang and T. Ziegler, J. Chem. Phys. 121, 12191 (2004). 10.1063/1.1821494
109. O. Vahtras and Z. Rinkevicius, J. Chem. Phys. 126, 114101 (2007). 10.1063/1.2566733
110. L. V. Slipchenko and A. I. Krylov, J. Chem. Phys. 117, 4694 (2002). 10.1063/1.1498819
111. I. W. Bulik, G. Scalmani, M. J. Frisch, and G. E. Scuseria, Phys. Rev. B 87, 035117 (2013). 10.1103/PhysRevB.87.035117
112. R. McWeeny, Methods of Molecular Quantum Mechanics (Academic Press, San Diego, CA, 1989), Chap. 6, p. 172.