메뉴 건너뛰기




Volumn 10, Issue 16, 2004, Pages 4041-4053

Electron delocalization and electrostatic repulsion at the origin of the strong spin coupling in mixed-valence keggin polyoxometalates: Ab initio calculations of the one- and two-electron processes

Author keywords

Ab initio calculations; Magnotic properties; Mixed valent compounds; Polyoxometalates

Indexed keywords

ELECTRON DELOCALIZATION; ELECTROSTATIC REPULSIONS;

EID: 4444240936     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200305628     Document Type: Article
Times cited : (45)

References (68)
  • 1
    • 4444362853 scopus 로고    scopus 로고
    • whole issue
    • Chem. Rev. 1998, 98, whole issue; M. T. Pope, Isopoly and Heteropoly Metalates, Springer, Berlin, 1983; M. T. Pope, A. Müller, Polyox-ometalates: from Platonic Solids to Anti-retroviral Activity, Kluwer Academic, Dordrecht, 1994; A. Müller, E. Krickemeyer, M. Penk, V. Wittneben, J. Döring, Angew. Chem. 1990, 102, 926; Angew. Chem. Int. Ed. Eng. 1990, 29, 926.
    • (1998) Chem. Rev. , vol.98
  • 2
    • 0012114310 scopus 로고
    • Springer, Berlin
    • Chem. Rev. 1998, 98, whole issue; M. T. Pope, Isopoly and Heteropoly Metalates, Springer, Berlin, 1983; M. T. Pope, A. Müller, Polyox-ometalates: from Platonic Solids to Anti-retroviral Activity, Kluwer Academic, Dordrecht, 1994; A. Müller, E. Krickemeyer, M. Penk, V. Wittneben, J. Döring, Angew. Chem. 1990, 102, 926; Angew. Chem. Int. Ed. Eng. 1990, 29, 926.
    • (1983) Isopoly and Heteropoly Metalates
    • Pope, M.T.1
  • 3
    • 0003715791 scopus 로고
    • Kluwer Academic, Dordrecht
    • Chem. Rev. 1998, 98, whole issue; M. T. Pope, Isopoly and Heteropoly Metalates, Springer, Berlin, 1983; M. T. Pope, A. Müller, Polyox-ometalates: from Platonic Solids to Anti-retroviral Activity, Kluwer Academic, Dordrecht, 1994; A. Müller, E. Krickemeyer, M. Penk, V. Wittneben, J. Döring, Angew. Chem. 1990, 102, 926; Angew. Chem. Int. Ed. Eng. 1990, 29, 926.
    • (1994) Polyox-ometalates: From Platonic Solids to Anti-retroviral Activity
    • Pope, M.T.1    Müller, A.2
  • 4
    • 4444297571 scopus 로고
    • Chem. Rev. 1998, 98, whole issue; M. T. Pope, Isopoly and Heteropoly Metalates, Springer, Berlin, 1983; M. T. Pope, A. Müller, Polyox-ometalates: from Platonic Solids to Anti-retroviral Activity, Kluwer Academic, Dordrecht, 1994; A. Müller, E. Krickemeyer, M. Penk, V. Wittneben, J. Döring, Angew. Chem. 1990, 102, 926; Angew. Chem. Int. Ed. Eng. 1990, 29, 926.
    • (1990) Angew. Chem. , vol.102 , pp. 926
    • Müller, A.1    Krickemeyer, E.2    Penk, M.3    Wittneben, V.4    Döring, J.5
  • 5
    • 4644363786 scopus 로고
    • Chem. Rev. 1998, 98, whole issue; M. T. Pope, Isopoly and Heteropoly Metalates, Springer, Berlin, 1983; M. T. Pope, A. Müller, Polyox-ometalates: from Platonic Solids to Anti-retroviral Activity, Kluwer Academic, Dordrecht, 1994; A. Müller, E. Krickemeyer, M. Penk, V. Wittneben, J. Döring, Angew. Chem. 1990, 102, 926; Angew. Chem. Int. Ed. Eng. 1990, 29, 926.
    • (1990) Angew. Chem. Int. Ed. Eng. , vol.29 , pp. 926
  • 6
    • 0000813684 scopus 로고
    • I. Lindquist, Ark. Kemi. 1952, 5, 247; J. F. Keggin, Nature 1933, 131, 908; B. Dawson, Acta Paediatr. Lat. 2001, 222, 193.
    • (1952) Ark. Kemi. , vol.5 , pp. 247
    • Lindquist, I.1
  • 7
    • 35349004932 scopus 로고
    • I. Lindquist, Ark. Kemi. 1952, 5, 247; J. F. Keggin, Nature 1933, 131, 908; B. Dawson, Acta Paediatr. Lat. 2001, 222, 193.
    • (1933) Nature , vol.131 , pp. 908
    • Keggin, J.F.1
  • 8
    • 4444243499 scopus 로고    scopus 로고
    • I. Lindquist, Ark. Kemi. 1952, 5, 247; J. F. Keggin, Nature 1933, 131, 908; B. Dawson, Acta Paediatr. Lat. 2001, 222, 193.
    • (2001) Acta Paediatr. Lat. , vol.222 , pp. 193
    • Dawson, B.1
  • 10
    • 0001718607 scopus 로고
    • M. Kozik, C. F. Hammer, L. C. W. Baker, J. Am. Chem. Soc. 1986, 108, 2748; M. Kozik, L. C. W. Baker, J. Am. Chem. Soc. 1987, 109, 3159; M. Kozik, N. Casan-Pastor, C. F. Hammer, L. C. W. Baker, J. Am. Chem. Soc. 1988, 110, 1697; M. Kozik, L. C. W. Baker, J. Am. Chem. Soc. 1990, 112, 7604; N. Casan-Pastor, L. C. W. Baker, J. Am. Chem. Soc. 1992, 114, 10384.
    • (1986) J. Am. Chem. Soc. , vol.108 , pp. 2748
    • Kozik, M.1    Hammer, C.F.2    Baker, L.C.W.3
  • 11
    • 0000407596 scopus 로고
    • M. Kozik, C. F. Hammer, L. C. W. Baker, J. Am. Chem. Soc. 1986, 108, 2748; M. Kozik, L. C. W. Baker, J. Am. Chem. Soc. 1987, 109, 3159; M. Kozik, N. Casan-Pastor, C. F. Hammer, L. C. W. Baker, J. Am. Chem. Soc. 1988, 110, 1697; M. Kozik, L. C. W. Baker, J. Am. Chem. Soc. 1990, 112, 7604; N. Casan-Pastor, L. C. W. Baker, J. Am. Chem. Soc. 1992, 114, 10384.
    • (1987) J. Am. Chem. Soc. , vol.109 , pp. 3159
    • Kozik, M.1    Baker, L.C.W.2
  • 12
    • 0000527860 scopus 로고
    • M. Kozik, C. F. Hammer, L. C. W. Baker, J. Am. Chem. Soc. 1986, 108, 2748; M. Kozik, L. C. W. Baker, J. Am. Chem. Soc. 1987, 109, 3159; M. Kozik, N. Casan-Pastor, C. F. Hammer, L. C. W. Baker, J. Am. Chem. Soc. 1988, 110, 1697; M. Kozik, L. C. W. Baker, J. Am. Chem. Soc. 1990, 112, 7604; N. Casan-Pastor, L. C. W. Baker, J. Am. Chem. Soc. 1992, 114, 10384.
    • (1988) J. Am. Chem. Soc. , vol.110 , pp. 1697
    • Kozik, M.1    Casan-Pastor, N.2    Hammer, C.F.3    Baker, L.C.W.4
  • 13
    • 0000364175 scopus 로고
    • M. Kozik, C. F. Hammer, L. C. W. Baker, J. Am. Chem. Soc. 1986, 108, 2748; M. Kozik, L. C. W. Baker, J. Am. Chem. Soc. 1987, 109, 3159; M. Kozik, N. Casan-Pastor, C. F. Hammer, L. C. W. Baker, J. Am. Chem. Soc. 1988, 110, 1697; M. Kozik, L. C. W. Baker, J. Am. Chem. Soc. 1990, 112, 7604; N. Casan-Pastor, L. C. W. Baker, J. Am. Chem. Soc. 1992, 114, 10384.
    • (1990) J. Am. Chem. Soc. , vol.112 , pp. 7604
    • Kozik, M.1    Baker, L.C.W.2
  • 14
    • 0000665208 scopus 로고
    • M. Kozik, C. F. Hammer, L. C. W. Baker, J. Am. Chem. Soc. 1986, 108, 2748; M. Kozik, L. C. W. Baker, J. Am. Chem. Soc. 1987, 109, 3159; M. Kozik, N. Casan-Pastor, C. F. Hammer, L. C. W. Baker, J. Am. Chem. Soc. 1988, 110, 1697; M. Kozik, L. C. W. Baker, J. Am. Chem. Soc. 1990, 112, 7604; N. Casan-Pastor, L. C. W. Baker, J. Am. Chem. Soc. 1992, 114, 10384.
    • (1992) J. Am. Chem. Soc. , vol.114 , pp. 10384
    • Casan-Pastor, N.1    Baker, L.C.W.2
  • 15
    • 0347462915 scopus 로고
    • W. Heisenberg, Z. Phys. 1928, 49, 619; P. A. M. Dirac, Proc. R. Soc. London Ser. A 1929, 123, 714; P. A. M. Dirac, in The Principles of Quantum Mechanics, Clarendon Press, Oxford, 1947; J. H. Van Vleck, in The Theory of Electric and Magnetic Susceptibilities, Oxford University Press, Oxford, 1932.
    • (1928) Z. Phys. , vol.49 , pp. 619
    • Heisenberg, W.1
  • 16
    • 0347462915 scopus 로고
    • W. Heisenberg, Z. Phys. 1928, 49, 619; P. A. M. Dirac, Proc. R. Soc. London Ser. A 1929, 123, 714; P. A. M. Dirac, in The Principles of Quantum Mechanics, Clarendon Press, Oxford, 1947; J. H. Van Vleck, in The Theory of Electric and Magnetic Susceptibilities, Oxford University Press, Oxford, 1932.
    • (1929) Proc. R. Soc. London Ser. A , vol.123 , pp. 714
    • Dirac, P.A.M.1
  • 17
    • 0347462915 scopus 로고
    • Clarendon Press, Oxford
    • W. Heisenberg, Z. Phys. 1928, 49, 619; P. A. M. Dirac, Proc. R. Soc. London Ser. A 1929, 123, 714; P. A. M. Dirac, in The Principles of Quantum Mechanics, Clarendon Press, Oxford, 1947; J. H. Van Vleck, in The Theory of Electric and Magnetic Susceptibilities, Oxford University Press, Oxford, 1932.
    • (1947) The Principles of Quantum Mechanics
    • Dirac, P.A.M.1
  • 18
    • 0347462915 scopus 로고
    • Oxford University Press, Oxford
    • W. Heisenberg, Z. Phys. 1928, 49, 619; P. A. M. Dirac, Proc. R. Soc. London Ser. A 1929, 123, 714; P. A. M. Dirac, in The Principles of Quantum Mechanics, Clarendon Press, Oxford, 1947; J. H. Van Vleck, in The Theory of Electric and Magnetic Susceptibilities, Oxford University Press, Oxford, 1932.
    • (1932) The Theory of Electric and Magnetic Susceptibilities
    • Van Vleck, J.H.1
  • 19
    • 0023646228 scopus 로고
    • P. W. Anderson, Sciences 1987, 23, 1196; C. Zhang, T. Rice, Phys. Rev. B 1988, 37, 3759.
    • (1987) Sciences , vol.23 , pp. 1196
    • Anderson, P.W.1
  • 20
    • 24544479379 scopus 로고
    • P. W. Anderson, Sciences 1987, 23, 1196; C. Zhang, T. Rice, Phys. Rev. B 1988, 37, 3759.
    • (1988) Phys. Rev. B , vol.37 , pp. 3759
    • Zhang, C.1    Rice, T.2
  • 21
    • 0000211878 scopus 로고
    • J. Hubbard, Proc. R. Soc. London Ser. A 1963, 276, 238; J. Hubbard, Proc. R. Soc. London Ser. A 1963, 277, 237; J. Hubbard, Proc. R. Soc. London Ser. A 1963, 281, 401.
    • (1963) Proc. R. Soc. London Ser. A , vol.276 , pp. 238
    • Hubbard, J.1
  • 22
    • 0000278167 scopus 로고
    • J. Hubbard, Proc. R. Soc. London Ser. A 1963, 276, 238; J. Hubbard, Proc. R. Soc. London Ser. A 1963, 277, 237; J. Hubbard, Proc. R. Soc. London Ser. A 1963, 281, 401.
    • (1963) Proc. R. Soc. London Ser. A , vol.277 , pp. 237
    • Hubbard, J.1
  • 23
    • 0000454429 scopus 로고
    • J. Hubbard, Proc. R. Soc. London Ser. A 1963, 276, 238; J. Hubbard, Proc. R. Soc. London Ser. A 1963, 277, 237; J. Hubbard, Proc. R. Soc. London Ser. A 1963, 281, 401.
    • (1963) Proc. R. Soc. London Ser. A. , vol.281 , pp. 401
    • Hubbard, J.1
  • 24
    • 0343390578 scopus 로고
    • R. Pariser, R. G. Parr, J. Chem. Phys. 1953, 21, 466; R. Pariser, R. G. Parr, J. Chem. Phys. 1953, 21, 767; J. A. Pople, Trans. Faraday Soc. 1953, 49, 1375.
    • (1953) J. Chem. Phys. , vol.21 , pp. 466
    • Pariser, R.1    Parr, R.G.2
  • 25
    • 34748832145 scopus 로고
    • R. Pariser, R. G. Parr, J. Chem. Phys. 1953, 21, 466; R. Pariser, R. G. Parr, J. Chem. Phys. 1953, 21, 767; J. A. Pople, Trans. Faraday Soc. 1953, 49, 1375.
    • (1953) J. Chem. Phys. , vol.21 , pp. 767
    • Pariser, R.1    Parr, R.G.2
  • 26
    • 34748873709 scopus 로고
    • R. Pariser, R. G. Parr, J. Chem. Phys. 1953, 21, 466; R. Pariser, R. G. Parr, J. Chem. Phys. 1953, 21, 767; J. A. Pople, Trans. Faraday Soc. 1953, 49, 1375.
    • (1953) Trans. Faraday Soc. , vol.49 , pp. 1375
    • Pople, J.A.1
  • 27
    • 0034816312 scopus 로고    scopus 로고
    • H. Duclusaud, S. A. Borshch, J. Am. Chem. Soc. 2001, 123, 2825; J. M. Maestre, X. Lopez, C. Bo, J.-M. Poblet, N. Casan-Pastor, J. Am. Chem. Soc. 2001, 123, 3749; X. Lopez, J. M. Maestre, C. Bo, J. M. Poblet, J. Am. Chem. Soc. 2001, 123, 9571; X. Lopez, C. Bo, J.-M. Poblet, J. Am. Chem. Soc. 2002, 124, 12574.
    • (2001) J. Am. Chem. Soc. , vol.123 , pp. 2825
    • Duclusaud, H.1    Borshch, S.A.2
  • 28
    • 0034822694 scopus 로고    scopus 로고
    • H. Duclusaud, S. A. Borshch, J. Am. Chem. Soc. 2001, 123, 2825; J. M. Maestre, X. Lopez, C. Bo, J.-M. Poblet, N. Casan-Pastor, J. Am. Chem. Soc. 2001, 123, 3749; X. Lopez, J. M. Maestre, C. Bo, J. M. Poblet, J. Am. Chem. Soc. 2001, 123, 9571; X. Lopez, C. Bo, J.-M. Poblet, J. Am. Chem. Soc. 2002, 124, 12574.
    • (2001) J. Am. Chem. Soc. , vol.123 , pp. 3749
    • Maestre, J.M.1    Lopez, X.2    Bo, C.3    Poblet, J.-M.4    Casan-Pastor, N.5
  • 29
    • 0035802326 scopus 로고    scopus 로고
    • H. Duclusaud, S. A. Borshch, J. Am. Chem. Soc. 2001, 123, 2825; J. M. Maestre, X. Lopez, C. Bo, J.-M. Poblet, N. Casan-Pastor, J. Am. Chem. Soc. 2001, 123, 3749; X. Lopez, J. M. Maestre, C. Bo, J. M. Poblet, J. Am. Chem. Soc. 2001, 123, 9571; X. Lopez, C. Bo, J.-M. Poblet, J. Am. Chem. Soc. 2002, 124, 12574.
    • (2001) J. Am. Chem. Soc. , vol.123 , pp. 9571
    • Lopez, X.1    Maestre, J.M.2    Bo, C.3    Poblet, J.M.4
  • 30
    • 0037164121 scopus 로고    scopus 로고
    • H. Duclusaud, S. A. Borshch, J. Am. Chem. Soc. 2001, 123, 2825; J. M. Maestre, X. Lopez, C. Bo, J.-M. Poblet, N. Casan-Pastor, J. Am. Chem. Soc. 2001, 123, 3749; X. Lopez, J. M. Maestre, C. Bo, J. M. Poblet, J. Am. Chem. Soc. 2001, 123, 9571; X. Lopez, C. Bo, J.-M. Poblet, J. Am. Chem. Soc. 2002, 124, 12574.
    • (2002) J. Am. Chem. Soc. , vol.124 , pp. 12574
    • Lopez, X.1    Bo, C.2    Poblet, J.-M.3
  • 32
    • 0001065084 scopus 로고    scopus 로고
    • N. Suaud, M.-B. Lepetit, Phys. Rev. 2000, B62, 402; N. Suaud, M.-B. Lepetit, Phys. Rev. Lett. 2002, 88, 056405.
    • (2000) Phys. Rev. , vol.B62 , pp. 402
    • Suaud, N.1    Lepetit, M.-B.2
  • 34
    • 0011744621 scopus 로고    scopus 로고
    • I. de P. R. Moreira, F. Illas, C. Jimenez-Calzado, J. Fernandez-Sanz, J. P. Malrieu, N. Ben Amor, D. Maynau, Phys. Rev. B. 1999, 59, 6593; C. Jimenez-Calzado, J. Fernandez-Sanz, J. P. Malrieu, F. Illas, Chem. Phys. Lett. 1999, 307, 102; D. Munoz, F. Illas, I. de P. R. Moreira, Phys. Rev. Lett. 2000, 84, 1579; C. Jimenez-Calzado, J. Fernandez-Sanz, J. P. Malrieu, J. Chem. Phys. 2000, 112, 5158; L. Hozoi, A. H. de Vries, A. B. van Oosten, R. Broer, J. Cabrero, C. de Graaf, Phys. Rev. Lett. 2002, 89, 076407.
    • (1999) Phys. Rev. B , vol.59 , pp. 6593
    • Moreira, I.D.P.R.1    Illas, F.2    Jimenez-Calzado, C.3    Fernandez-Sanz, J.4    Malrieu, J.P.5    Ben Amor, N.6    Maynau, D.7
  • 35
    • 0000568150 scopus 로고    scopus 로고
    • I. de P. R. Moreira, F. Illas, C. Jimenez-Calzado, J. Fernandez-Sanz, J. P. Malrieu, N. Ben Amor, D. Maynau, Phys. Rev. B. 1999, 59, 6593; C. Jimenez-Calzado, J. Fernandez-Sanz, J. P. Malrieu, F. Illas, Chem. Phys. Lett. 1999, 307, 102; D. Munoz, F. Illas, I. de P. R. Moreira, Phys. Rev. Lett. 2000, 84, 1579; C. Jimenez-Calzado, J. Fernandez-Sanz, J. P. Malrieu, J. Chem. Phys. 2000, 112, 5158; L. Hozoi, A. H. de Vries, A. B. van Oosten, R. Broer, J. Cabrero, C. de Graaf, Phys. Rev. Lett. 2002, 89, 076407.
    • (1999) Chem. Phys. Lett. , vol.307 , pp. 102
    • Jimenez-Calzado, C.1    Fernandez-Sanz, J.2    Malrieu, J.P.3    Illas, F.4
  • 36
    • 0038553067 scopus 로고    scopus 로고
    • I. de P. R. Moreira, F. Illas, C. Jimenez-Calzado, J. Fernandez-Sanz, J. P. Malrieu, N. Ben Amor, D. Maynau, Phys. Rev. B. 1999, 59, 6593; C. Jimenez-Calzado, J. Fernandez-Sanz, J. P. Malrieu, F. Illas, Chem. Phys. Lett. 1999, 307, 102; D. Munoz, F. Illas, I. de P. R. Moreira, Phys. Rev. Lett. 2000, 84, 1579; C. Jimenez-Calzado, J. Fernandez-Sanz, J. P. Malrieu, J. Chem. Phys. 2000, 112, 5158; L. Hozoi, A. H. de Vries, A. B. van Oosten, R. Broer, J. Cabrero, C. de Graaf, Phys. Rev. Lett. 2002, 89, 076407.
    • (2000) Phys. Rev. Lett. , vol.84 , pp. 1579
    • Munoz, D.1    Illas, F.2    Moreira, I.D.P.R.3
  • 37
    • 0000712794 scopus 로고    scopus 로고
    • I. de P. R. Moreira, F. Illas, C. Jimenez-Calzado, J. Fernandez-Sanz, J. P. Malrieu, N. Ben Amor, D. Maynau, Phys. Rev. B. 1999, 59, 6593; C. Jimenez-Calzado, J. Fernandez-Sanz, J. P. Malrieu, F. Illas, Chem. Phys. Lett. 1999, 307, 102; D. Munoz, F. Illas, I. de P. R. Moreira, Phys. Rev. Lett. 2000, 84, 1579; C. Jimenez-Calzado, J. Fernandez-Sanz, J. P. Malrieu, J. Chem. Phys. 2000, 112, 5158; L. Hozoi, A. H. de Vries, A. B. van Oosten, R. Broer, J. Cabrero, C. de Graaf, Phys. Rev. Lett. 2002, 89, 076407.
    • (2000) J. Chem. Phys. , vol.112 , pp. 5158
    • Jimenez-Calzado, C.1    Fernandez-Sanz, J.2    Malrieu, J.P.3
  • 38
    • 0037068338 scopus 로고    scopus 로고
    • I. de P. R. Moreira, F. Illas, C. Jimenez-Calzado, J. Fernandez-Sanz, J. P. Malrieu, N. Ben Amor, D. Maynau, Phys. Rev. B. 1999, 59, 6593; C. Jimenez-Calzado, J. Fernandez-Sanz, J. P. Malrieu, F. Illas, Chem. Phys. Lett. 1999, 307, 102; D. Munoz, F. Illas, I. de P. R. Moreira, Phys. Rev. Lett. 2000, 84, 1579; C. Jimenez-Calzado, J. Fernandez-Sanz, J. P. Malrieu, J. Chem. Phys. 2000, 112, 5158; L. Hozoi, A. H. de Vries, A. B. van Oosten, R. Broer, J. Cabrero, C. de Graaf, Phys. Rev. Lett. 2002, 89, 076407.
    • (2002) Phys. Rev. Lett. , vol.89 , pp. 076407
    • Hozoi, L.1    De Vries, A.H.2    Van Oosten, A.B.3    Broer, R.4    Cabrero, J.5    De Graaf, C.6
  • 44
    • 0000096070 scopus 로고
    • J. J. Girerd, V. K. Papaefthymiou, K. Surerus, E. Munck, Pure Appl. Chem. 1989, 61, 805; J. E. Hirsch, Phys. Rev. Lett. 1985, 54, 1317; J. J. Borrás-Almenar, E. Coronado, R. Georges, A. V. Palii, B. S. Tsukerblat, Phys. Lett. 1996, A220, 342; J. J. Borrás-Almenar, E. Coronado, R. Georges, A.V. Palii, B. S. Tsukerblat Chem. Phys. Lett. 1996, 249, 7; J. J. Borrás-Almenar, E. Coronado, A. V. Palii, B. S. Tsukerblat, R. Georges, Chem. Phys. 1998, 226, 231.
    • (1989) Pure Appl. Chem. , vol.61 , pp. 805
    • Girerd, J.J.1    Papaefthymiou, V.K.2    Surerus, K.3    Munck, E.4
  • 45
    • 3343001729 scopus 로고
    • J. J. Girerd, V. K. Papaefthymiou, K. Surerus, E. Munck, Pure Appl. Chem. 1989, 61, 805; J. E. Hirsch, Phys. Rev. Lett. 1985, 54, 1317; J. J. Borrás-Almenar, E. Coronado, R. Georges, A. V. Palii, B. S. Tsukerblat, Phys. Lett. 1996, A220, 342; J. J. Borrás-Almenar, E. Coronado, R. Georges, A.V. Palii, B. S. Tsukerblat Chem. Phys. Lett. 1996, 249, 7; J. J. Borrás-Almenar, E. Coronado, A. V. Palii, B. S. Tsukerblat, R. Georges, Chem. Phys. 1998, 226, 231.
    • (1985) Phys. Rev. Lett. , vol.54 , pp. 1317
    • Hirsch, J.E.1
  • 46
    • 0038862226 scopus 로고    scopus 로고
    • J. J. Girerd, V. K. Papaefthymiou, K. Surerus, E. Munck, Pure Appl. Chem. 1989, 61, 805; J. E. Hirsch, Phys. Rev. Lett. 1985, 54, 1317; J. J. Borrás-Almenar, E. Coronado, R. Georges, A. V. Palii, B. S. Tsukerblat, Phys. Lett. 1996, A220, 342; J. J. Borrás-Almenar, E. Coronado, R. Georges, A.V. Palii, B. S. Tsukerblat Chem. Phys. Lett. 1996, 249, 7; J. J. Borrás-Almenar, E. Coronado, A. V. Palii, B. S. Tsukerblat, R. Georges, Chem. Phys. 1998, 226, 231.
    • (1996) Phys. Lett. , vol.A220 , pp. 342
    • Borrás-Almenar, J.J.1    Coronado, E.2    Georges, R.3    Palii, A.V.4    Tsukerblat, B.S.5
  • 47
    • 0030602364 scopus 로고    scopus 로고
    • J. J. Girerd, V. K. Papaefthymiou, K. Surerus, E. Munck, Pure Appl. Chem. 1989, 61, 805; J. E. Hirsch, Phys. Rev. Lett. 1985, 54, 1317; J. J. Borrás-Almenar, E. Coronado, R. Georges, A. V. Palii, B. S. Tsukerblat, Phys. Lett. 1996, A220, 342; J. J. Borrás-Almenar, E. Coronado, R. Georges, A.V. Palii, B. S. Tsukerblat Chem. Phys. Lett. 1996, 249, 7; J. J. Borrás-Almenar, E. Coronado, A. V. Palii, B. S. Tsukerblat, R. Georges, Chem. Phys. 1998, 226, 231.
    • (1996) Chem. Phys. Lett. , vol.249 , pp. 7
    • Borrás-Almenar, J.J.1    Coronado, E.2    Georges, R.3    Palii, A.V.4    Tsukerblat, B.S.5
  • 48
    • 0040040337 scopus 로고    scopus 로고
    • J. J. Girerd, V. K. Papaefthymiou, K. Surerus, E. Munck, Pure Appl. Chem. 1989, 61, 805; J. E. Hirsch, Phys. Rev. Lett. 1985, 54, 1317; J. J. Borrás-Almenar, E. Coronado, R. Georges, A. V. Palii, B. S. Tsukerblat, Phys. Lett. 1996, A220, 342; J. J. Borrás-Almenar, E. Coronado, R. Georges, A.V. Palii, B. S. Tsukerblat Chem. Phys. Lett. 1996, 249, 7; J. J. Borrás-Almenar, E. Coronado, A. V. Palii, B. S. Tsukerblat, R. Georges, Chem. Phys. 1998, 226, 231.
    • (1998) Chem. Phys. , vol.226 , pp. 231
    • Borrás-Almenar, J.J.1    Coronado, E.2    Palii, A.V.3    Tsukerblat, B.S.4    Georges, R.5
  • 51
    • 4444242012 scopus 로고    scopus 로고
    • note
    • Program written by Carmen Jimenez-Calzado from the Universidad de Sevilla, Spain.
  • 56
    • 0001177596 scopus 로고
    • B. O. Roos, in Advances in Chemical Physics; Ab Initio Methods in Quantum Chemistry-II (Ed.: K. P. Lawley), Wiley, Chichester (UK), 1987, p. 399; B. O. Roos, P. R. Taylor, P. E. M. Siegbahn, Chem. Phys. 1980, 48, 157.
    • (1980) Chem. Phys. , vol.48 , pp. 157
    • Roos, B.O.1    Taylor, P.R.2    Siegbahn, P.E.M.3
  • 58
  • 59
    • 0001535263 scopus 로고
    • J. P. Malrieu, J. Chem. Phys. 1967, 47, 4555; R. Broer, W. J. A. Maaskant, Chem. Phys. 1986, 102, 103; J. Miralles, O. Castell, R. Caballol, J. P. Malrieu, Chem. Phys. 1993, 172, 33; J. Cabrero, N. Ben Amor, C. de Graaf, F. Illas, R. Caballol, J. Phys. Chem. 2000, A104, 9983.
    • (1967) J. Chem. Phys. , vol.47 , pp. 4555
    • Malrieu, J.P.1
  • 60
    • 0000093495 scopus 로고
    • J. P. Malrieu, J. Chem. Phys. 1967, 47, 4555; R. Broer, W. J. A. Maaskant, Chem. Phys. 1986, 102, 103; J. Miralles, O. Castell, R. Caballol, J. P. Malrieu, Chem. Phys. 1993, 172, 33; J. Cabrero, N. Ben Amor, C. de Graaf, F. Illas, R. Caballol, J. Phys. Chem. 2000, A104, 9983.
    • (1986) Chem. Phys. , vol.102 , pp. 103
    • Broer, R.1    Maaskant, W.J.A.2
  • 61
    • 21144475961 scopus 로고
    • J. P. Malrieu, J. Chem. Phys. 1967, 47, 4555; R. Broer, W. J. A. Maaskant, Chem. Phys. 1986, 102, 103; J. Miralles, O. Castell, R. Caballol, J. P. Malrieu, Chem. Phys. 1993, 172, 33; J. Cabrero, N. Ben Amor, C. de Graaf, F. Illas, R. Caballol, J. Phys. Chem. 2000, A104, 9983.
    • (1993) Chem. Phys. , vol.172 , pp. 33
    • Miralles, J.1    Castell, O.2    Caballol, R.3    Malrieu, J.P.4
  • 62
    • 0000808230 scopus 로고    scopus 로고
    • J. P. Malrieu, J. Chem. Phys. 1967, 47, 4555; R. Broer, W. J. A. Maaskant, Chem. Phys. 1986, 102, 103; J. Miralles, O. Castell, R. Caballol, J. P. Malrieu, Chem. Phys. 1993, 172, 33; J. Cabrero, N. Ben Amor, C. de Graaf, F. Illas, R. Caballol, J. Phys. Chem. 2000, A104, 9983.
    • (2000) J. Phys. Chem. , vol.A104 , pp. 9983
    • Cabrero, J.1    Ben Amor, N.2    De Graaf, C.3    Illas, F.4    Caballol, R.5
  • 65
    • 0004141787 scopus 로고    scopus 로고
    • University of Toulouse (France)
    • CASDI suite of programs, D. Maynau, N. Ben Amor, Pitarch-Ruiz, J. V. University of Toulouse (France), 1999; N. Ben Amor, D. Maynau, Chem. Phys. Lett. 1998, 286, 211; J. V. Pitarch-Ruiz, J. Sánchez-Marín, D. Maynau, J. Comput. Chem. 2002, 23, 1157.
    • (1999) CASDI Suite of Programs
    • Maynau, D.1    Ben Amor, N.2    Pitarch-Ruiz, J.V.3
  • 66
    • 0032502370 scopus 로고    scopus 로고
    • CASDI suite of programs, D. Maynau, N. Ben Amor, Pitarch-Ruiz, J. V. University of Toulouse (France), 1999; N. Ben Amor, D. Maynau, Chem. Phys. Lett. 1998, 286, 211; J. V. Pitarch-Ruiz, J. Sánchez-Marín, D. Maynau, J. Comput. Chem. 2002, 23, 1157.
    • (1998) Chem. Phys. Lett. , vol.286 , pp. 211
    • Ben Amor, N.1    Maynau, D.2
  • 67
    • 0036722749 scopus 로고    scopus 로고
    • CASDI suite of programs, D. Maynau, N. Ben Amor, Pitarch-Ruiz, J. V. University of Toulouse (France), 1999; N. Ben Amor, D. Maynau, Chem. Phys. Lett. 1998, 286, 211; J. V. Pitarch-Ruiz, J. Sánchez-Marín, D. Maynau, J. Comput. Chem. 2002, 23, 1157.
    • (2002) J. Comput. Chem. , vol.23 , pp. 1157
    • Pitarch-Ruiz, J.V.1    Sánchez-Marín, J.2    Maynau, D.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.