메뉴 건너뛰기




Volumn 5, Issue 1, 2009, Pages 144-154

A few comments on the application of density functional theory to the calculation of the magnetic structure of oligo-nuclear transition metal clusters

Author keywords

[No Author keywords available]

Indexed keywords


EID: 61449104920     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct800361x     Document Type: Article
Times cited : (106)

References (95)
  • 1
    • 0003465560 scopus 로고    scopus 로고
    • Sen, K. D, Ed, World Scientific: Singapore
    • Reviews of Modern Quantum Chemistry; Sen, K. D., Ed.; World Scientific: Singapore, 2002; Vol. II, p 1247.
    • (2002) Reviews of Modern Quantum Chemistry , vol.2 , pp. 1247
  • 4
    • 49549112522 scopus 로고    scopus 로고
    • doi: 10.1016/j.ica.2008.03.076
    • Bencini, A. Inorg. Chim. Acta 2008, doi: 10.1016/j.ica.2008.03.076.
    • (2008) Inorg. Chim. Acta
    • Bencini, A.1
  • 24
    • 61449176418 scopus 로고    scopus 로고
    • In the literature equivalent form of the HDvV Hamiltonian are used with-2Jij, Jij, and 2Jij in the place of our notation Jij. Care must be taken in checking the appropriate form of the SH when comparing data from different sources. In the convention used in this paper antiferromagnetic coupling corresponds to a positive Jij value
    • ij value.
  • 26
    • 0000852253 scopus 로고
    • Rado, G. T, Suhl, H, Eds, Academic Press: New York
    • (b) Kanamori, J. In Magnetism; Rado, G. T., Suhl, H., Eds.; Academic Press: New York, 1963; Vol. 1, p 127.
    • (1963) Magnetism , vol.1 , pp. 127
    • Kanamori, J.1
  • 28
    • 49549085006 scopus 로고
    • Rado, G. T, Suhl, H, Eds, Academic Press: New York
    • (d) Moryia, T. In Magnetism; Rado, G. T., Suhl, H., Eds.; Academic Press: New York, 1963; Vol. 1, p 86.
    • (1963) Magnetism , vol.1 , pp. 86
    • Moryia, T.1
  • 32
  • 50
    • 21244489314 scopus 로고    scopus 로고
    • Modeling Molecular Magnetism
    • Barone, V, Bencini, A, Fantucci, P, Eds, World Scientific: Singapore, Part III, p
    • (e) Ciofini, I.; Daul, C. A.; Bencini, A. Modeling Molecular Magnetism. In Recent Advances in DFT Methods; Barone, V., Bencini, A., Fantucci, P., Eds.; World Scientific: Singapore, 2002; Vol. 1, Part III, p 106.
    • (2002) Recent Advances in DFT Methods , vol.1 , pp. 106
    • Ciofini, I.1    Daul, C.A.2    Bencini, A.3
  • 52
    • 61449242110 scopus 로고    scopus 로고
    • Here we refer to the number of couples of i,j magnetic centers. This number can be further reduced by considering only adjacent magnetic centers. This is not usually a good choice, since experimentalists found that long-range interactions can significantly ameliorate the fitting of the magnetic data. Typical examples are linear, or almost linerar, trimers and tetramers in which the interactions between the extremes of the chains are usually included.
    • Here we refer to the number of couples of i,j magnetic centers. This number can be further reduced by considering only adjacent magnetic centers. This is not usually a good choice, since experimentalists found that long-range interactions can significantly ameliorate the fitting of the magnetic data. Typical examples are linear, or almost linerar, trimers and tetramers in which the interactions between the extremes of the chains are usually included.
  • 60
    • 61449123389 scopus 로고    scopus 로고
    • Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry; Dover Publications: 1996.
    • Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry; Dover Publications: 1996.
  • 61
    • 61449148847 scopus 로고    scopus 로고
    • In the absence of spin contamination from excited states the expected value is SS+1
    • In the absence of spin contamination from excited states the expected value is S(S+1).
  • 66
    • 33845904903 scopus 로고    scopus 로고
    • and references therein
    • (b) Reiher, M. Faraday Discuss. 2007, 135, 97 and references therein.
    • (2007) Faraday Discuss , vol.135 , pp. 97
    • Reiher, M.1
  • 78
    • 61449169258 scopus 로고    scopus 로고
    • All the other possible determinants that can be obtained flipping all the spins in each of the presented determinants will not be considered as they are degenerate to their respective completely flipped counterparts
    • All the other possible determinants that can be obtained flipping all the spins in each of the presented determinants will not be considered as they are degenerate to their respective completely flipped counterparts.
  • 85
    • 61449167314 scopus 로고    scopus 로고
    • Totti, F.; Bencini, A. Is Still the Heisenberg Spin Hamiltonian Reliable for Multi-nuclear Paramagnetic Clusters? In CECAM Workshop, Models and Theory for Molecular Magnetism; Lyon, 2006.
    • (b) Totti, F.; Bencini, A. Is Still the Heisenberg Spin Hamiltonian Reliable for Multi-nuclear Paramagnetic Clusters? In CECAM Workshop, Models and Theory for Molecular Magnetism; Lyon, 2006.
  • 86
    • 61449196094 scopus 로고    scopus 로고
    • DFT energies were obtained converging to 10-8 hartree. We estimate therefore an error at least 0,004 cm-1 on the energy differences, and this value is assumed as 0
    • -1 on the energy differences, and this value is assumed as 0.
  • 91
    • 61449233462 scopus 로고    scopus 로고
    • Straatsma, T. P, Aprà, E, Windus, T. L, Bylaska, E. J. de Jong, W, Hirata, S, Valiev, M, Hackler, M, Pollack, L, Harrison, R, Dupuis, M, Smith, D. M. A, Nicplocha, J, Tipparaju, V, Krishnan, M, Auer, A. A, Brown, E, Cisneros, G, Fann, G, Fruchtl, H, Garza, J, Hirao, K, Kendall, R, Nichols, J, Tsemekhman, K, Wolinski, K, Anchell, J, Bernholdt, D, Borowski, P, Clark, T, Clerc, D, Dachsel, H, Deegan, M, Dyall, K, Elwood, D, Glendening, E, Gutowski, M, Hess, A, Jaffe, J, Johnson, B, Ju, J, Kobayashi, R, Kutteh, R, Lin, Z, Littlefield, R, Long, X, Meng, B, Nakajima, T, Niu, S, Rosing, M, Sandrone, G, Stave, M, Taylor, H, Thomas, G, van Lenthe, J, Wong, A, Zhang, Z. NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.6; Pacific Northwest National Laboratory: Richland, WA, U.S.A. 99352-0999, 2004
    • (a) Straatsma, T. P.; Aprà, E.; Windus, T. L.; Bylaska, E. J. de Jong, W.; Hirata, S.; Valiev, M.; Hackler, M.; Pollack, L.; Harrison, R.; Dupuis, M.; Smith, D. M. A.; Nicplocha, J.; Tipparaju, V.; Krishnan, M.; Auer, A. A.; Brown, E.; Cisneros, G.; Fann, G.; Fruchtl, H.; Garza, J.; Hirao, K.; Kendall, R.; Nichols, J.; Tsemekhman, K.; Wolinski, K.; Anchell, J.; Bernholdt, D.; Borowski, P.; Clark, T.; Clerc, D.; Dachsel, H.; Deegan, M.; Dyall, K.; Elwood, D.; Glendening, E.; Gutowski, M.; Hess, A.; Jaffe, J.; Johnson, B.; Ju, J.; Kobayashi, R.; Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; Nakajima, T.; Niu, S.; Rosing, M.; Sandrone, G.; Stave, M.; Taylor, H.; Thomas, G.; van Lenthe, J.; Wong, A.; Zhang, Z. NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.6; Pacific Northwest National Laboratory: Richland, WA, U.S.A. 99352-0999, 2004.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.