메뉴 건너뛰기




Volumn 120, Issue 24, 2004, Pages 11407-11422

Calculation of indirect nuclear spin-spin coupling constants within the regular approximation for relativistic effects

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTATIONAL METHODS; CORRELATION METHODS; ELECTRONS; HAMILTONIANS; INTEGRATION; PARAMETER ESTIMATION; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

EID: 3142685337     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1752876     Document Type: Article
Times cited : (63)

References (99)
  • 2
    • 0003490248 scopus 로고
    • McGraw-Hill, New York
    • J. A. Pople, W. O. Schneider, and H. J. Bernstein, High-Resolution Nuclear Magnetic Resonance (McGraw-Hill, New York, 1959): J. W. Emsley, J. Feeney, and L. H. Sutcliffe, High-Resolution Nuclear Magnetic Resonance Spectroscopy (Pergamon, Oxford, 1966); W. Kutzelnigg, U. Fleischer, and M. Schindler, NMR-Basic Principles and Progress (Springer, Heidelberg, 1990), Vol. 23.
    • (1959) High-resolution Nuclear Magnetic Resonance
    • Pople, J.A.1    Schneider, W.O.2    Bernstein, H.J.3
  • 3
    • 0003466385 scopus 로고
    • Pergamon, Oxford
    • J. A. Pople, W. O. Schneider, and H. J. Bernstein, High-Resolution Nuclear Magnetic Resonance (McGraw-Hill, New York, 1959): J. W. Emsley, J. Feeney, and L. H. Sutcliffe, High-Resolution Nuclear Magnetic Resonance Spectroscopy (Pergamon, Oxford, 1966); W. Kutzelnigg, U. Fleischer, and M. Schindler, NMR-Basic Principles and Progress (Springer, Heidelberg, 1990), Vol. 23.
    • (1966) High-resolution Nuclear Magnetic Resonance Spectroscopy
    • Emsley, J.W.1    Feeney, J.2    Sutcliffe, L.H.3
  • 4
    • 0004165142 scopus 로고
    • Springer, Heidelberg
    • J. A. Pople, W. O. Schneider, and H. J. Bernstein, High-Resolution Nuclear Magnetic Resonance (McGraw-Hill, New York, 1959): J. W. Emsley, J. Feeney, and L. H. Sutcliffe, High-Resolution Nuclear Magnetic Resonance Spectroscopy (Pergamon, Oxford, 1966); W. Kutzelnigg, U. Fleischer, and M. Schindler, NMR-Basic Principles and Progress (Springer, Heidelberg, 1990), Vol. 23.
    • (1990) NMR-basic Principles and Progress , vol.23
    • Kutzelnigg, W.1    Fleischer, U.2    Schindler, M.3
  • 8
    • 0000584523 scopus 로고    scopus 로고
    • Washington, D.C.
    • For reviews, see T. Helgaker, M. Jaszunski, and K. Ruud, Chem. Rev. (Washington, D.C.) 99, 293 (1998); H. Fukui, Prog. Nucl. Magn. Reson. Spectrosc. 35, 267 (1999).
    • (1998) Chem. Rev. , vol.99 , pp. 293
    • Helgaker, T.1    Jaszunski, M.2    Ruud, K.3
  • 9
    • 0000716445 scopus 로고    scopus 로고
    • For reviews, see T. Helgaker, M. Jaszunski, and K. Ruud, Chem. Rev. (Washington, D.C.) 99, 293 (1998); H. Fukui, Prog. Nucl. Magn. Reson. Spectrosc. 35, 267 (1999).
    • (1999) Prog. Nucl. Magn. Reson. Spectrosc. , vol.35 , pp. 267
    • Fukui, H.1
  • 10
    • 0001366836 scopus 로고
    • A. Laaksonen, J. Kowalewski, and V. R. Saunders, Chem. Phys. 80, 221 (1983); O. Vahtras, H. ågren, P. Jørgensen, J. J. Aa. Jensen, T. Helgaker, and J. Olsen, J. Chem. Phys. 96, 2118 (1992); 97, 9178 (1992).
    • (1983) Chem. Phys. , vol.80 , pp. 221
    • Laaksonen, A.1    Kowalewski, J.2    Saunders, V.R.3
  • 12
    • 33645226746 scopus 로고
    • A. Laaksonen, J. Kowalewski, and V. R. Saunders, Chem. Phys. 80, 221 (1983); O. Vahtras, H. ågren, P. Jørgensen, J. J. Aa. Jensen, T. Helgaker, and J. Olsen, J. Chem. Phys. 96, 2118 (1992); 97, 9178 (1992).
    • (1992) J. Chem. Phys. , vol.97 , pp. 9178
  • 13
    • 3142722942 scopus 로고
    • edited by S. Wilson and G. H. F. Diercksen (Plenum, New York)
    • J. Oddershede, in Methods in Computational Molecular Physics, edited by S. Wilson and G. H. F. Diercksen (Plenum, New York, 1992), p. 303; R. D. Wigglesworth, W. T. Raynes, S. P. A. Sauer, and J. Oddershede, Mol. Phys. 92, 77 (1997); R. D. Wigglesworth, W. T. Raynes, S. P. A. Sauer, and J. Oddershede, ibid. 94, 851 (1998); T. Enevoldsen, J. Oddershede, and S. P. A. Sauer, Theor. Chem. Acc. 100, 275 (1998); R. D. Wigglesworth, W. T. Raynes, S. Kirpekar, J. Oddershede, and S. P. A. Sauer, J. Chem. Phys. 112, 3735 (2000).
    • (1992) Methods in Computational Molecular Physics , pp. 303
    • Oddershede, J.1
  • 14
    • 0002193420 scopus 로고    scopus 로고
    • J. Oddershede, in Methods in Computational Molecular Physics, edited by S. Wilson and G. H. F. Diercksen (Plenum, New York, 1992), p. 303; R. D. Wigglesworth, W. T. Raynes, S. P. A. Sauer, and J. Oddershede, Mol. Phys. 92, 77 (1997); R. D. Wigglesworth, W. T. Raynes, S. P. A. Sauer, and J. Oddershede, ibid. 94, 851 (1998); T. Enevoldsen, J. Oddershede, and S. P. A. Sauer, Theor. Chem. Acc. 100, 275 (1998); R. D. Wigglesworth, W. T. Raynes, S. Kirpekar, J. Oddershede, and S. P. A. Sauer, J. Chem. Phys. 112, 3735 (2000).
    • (1997) Mol. Phys. , vol.92 , pp. 77
    • Wigglesworth, R.D.1    Raynes, W.T.2    Sauer, S.P.A.3    Oddershede, J.4
  • 15
    • 0000196220 scopus 로고    scopus 로고
    • J. Oddershede, in Methods in Computational Molecular Physics, edited by S. Wilson and G. H. F. Diercksen (Plenum, New York, 1992), p. 303; R. D. Wigglesworth, W. T. Raynes, S. P. A. Sauer, and J. Oddershede, Mol. Phys. 92, 77 (1997); R. D. Wigglesworth, W. T. Raynes, S. P. A. Sauer, and J. Oddershede, ibid. 94, 851 (1998); T. Enevoldsen, J. Oddershede, and S. P. A. Sauer, Theor. Chem. Acc. 100, 275 (1998); R. D. Wigglesworth, W. T. Raynes, S. Kirpekar, J. Oddershede, and S. P. A. Sauer, J. Chem. Phys. 112, 3735 (2000).
    • (1998) Mol. Phys. , vol.94 , pp. 851
    • Wigglesworth, R.D.1    Raynes, W.T.2    Sauer, S.P.A.3    Oddershede, J.4
  • 16
    • 0032509032 scopus 로고    scopus 로고
    • J. Oddershede, in Methods in Computational Molecular Physics, edited by S. Wilson and G. H. F. Diercksen (Plenum, New York, 1992), p. 303; R. D. Wigglesworth, W. T. Raynes, S. P. A. Sauer, and J. Oddershede, Mol. Phys. 92, 77 (1997); R. D. Wigglesworth, W. T. Raynes, S. P. A. Sauer, and J. Oddershede, ibid. 94, 851 (1998); T. Enevoldsen, J. Oddershede, and S. P. A. Sauer, Theor. Chem. Acc. 100, 275 (1998); R. D. Wigglesworth, W. T. Raynes, S. Kirpekar, J. Oddershede, and S. P. A. Sauer, J. Chem. Phys. 112, 3735 (2000).
    • (1998) Theor. Chem. Acc. , vol.100 , pp. 275
    • Enevoldsen, T.1    Oddershede, J.2    Sauer, S.P.A.3
  • 17
    • 0000342820 scopus 로고    scopus 로고
    • J. Oddershede, in Methods in Computational Molecular Physics, edited by S. Wilson and G. H. F. Diercksen (Plenum, New York, 1992), p. 303; R. D. Wigglesworth, W. T. Raynes, S. P. A. Sauer, and J. Oddershede, Mol. Phys. 92, 77 (1997); R. D. Wigglesworth, W. T. Raynes, S. P. A. Sauer, and J. Oddershede, ibid. 94, 851 (1998); T. Enevoldsen, J. Oddershede, and S. P. A. Sauer, Theor. Chem. Acc. 100, 275 (1998); R. D. Wigglesworth, W. T. Raynes, S. Kirpekar, J. Oddershede, and S. P. A. Sauer, J. Chem. Phys. 112, 3735 (2000).
    • (2000) J. Chem. Phys. , vol.112 , pp. 3735
    • Wigglesworth, R.D.1    Raynes, W.T.2    Kirpekar, S.3    Oddershede, J.4    Sauer, S.P.A.5
  • 19
  • 20
    • 0035933968 scopus 로고    scopus 로고
    • J. Gauss and J. F. Stanton, Chem. Phys. Lett. 276, 70 (1997); A. A. Auer and J. Gauss, J. Chem. Phys. 115, 1619 (2001).
    • (2001) J. Chem. Phys. , vol.115 , pp. 1619
    • Auer, A.A.1    Gauss, J.2
  • 22
    • 0034511587 scopus 로고    scopus 로고
    • For independent CP-DFT developments see, T. Helgaker, M. Watson, and N. C. Handy, J. Chem. Phys. 113, 9402 (2000); J. E. Peralta, M. C. de Azua, and R. H. Contreras, Theor. Chem, Acc. 105, 165 (2000); J. E. Peralta, V. Barone, M. C. de Azua, and R. H. Contreras, Mol. Phys. 99, 655 (2001); V. Barone, J. E. Peralta, R. H. Contreras, and J. P. Snyder, J. Phys. Chem. A 23, 5607 (2002).
    • (2000) J. Chem. Phys. , vol.113 , pp. 9402
    • Helgaker, T.1    Watson, M.2    Handy, N.C.3
  • 23
    • 0034553394 scopus 로고    scopus 로고
    • For independent CP-DFT developments see, T. Helgaker, M. Watson, and N. C. Handy, J. Chem. Phys. 113, 9402 (2000); J. E. Peralta, M. C. de Azua, and R. H. Contreras, Theor. Chem, Acc. 105, 165 (2000); J. E. Peralta, V. Barone, M. C. de Azua, and R. H. Contreras, Mol. Phys. 99, 655 (2001); V. Barone, J. E. Peralta, R. H. Contreras, and J. P. Snyder, J. Phys. Chem. A 23, 5607 (2002).
    • (2000) Theor. Chem, Acc. , vol.105 , pp. 165
    • Peralta, J.E.1    De Azua, M.C.2    Contreras, R.H.3
  • 24
    • 0035918345 scopus 로고    scopus 로고
    • For independent CP-DFT developments see, T. Helgaker, M. Watson, and N. C. Handy, J. Chem. Phys. 113, 9402 (2000); J. E. Peralta, M. C. de Azua, and R. H. Contreras, Theor. Chem, Acc. 105, 165 (2000); J. E. Peralta, V. Barone, M. C. de Azua, and R. H. Contreras, Mol. Phys. 99, 655 (2001); V. Barone, J. E. Peralta, R. H. Contreras, and J. P. Snyder, J. Phys. Chem. A 23, 5607 (2002).
    • (2001) Mol. Phys. , vol.99 , pp. 655
    • Peralta, J.E.1    Barone, V.2    De Azua, M.C.3    Contreras, R.H.4
  • 25
    • 0037071981 scopus 로고    scopus 로고
    • For independent CP-DFT developments see, T. Helgaker, M. Watson, and N. C. Handy, J. Chem. Phys. 113, 9402 (2000); J. E. Peralta, M. C. de Azua, and R. H. Contreras, Theor. Chem, Acc. 105, 165 (2000); J. E. Peralta, V. Barone, M. C. de Azua, and R. H. Contreras, Mol. Phys. 99, 655 (2001); V. Barone, J. E. Peralta, R. H. Contreras, and J. P. Snyder, J. Phys. Chem. A 23, 5607 (2002).
    • (2002) J. Phys. Chem. A , vol.23 , pp. 5607
    • Barone, V.1    Peralta, J.E.2    Contreras, R.H.3    Snyder, J.P.4
  • 26
    • 43949161745 scopus 로고
    • V. G. Malkin, O. L. Malkina, and D. R. Salahub, Chem. Phys. Lett. 221, 91 (1994); O. L. Malkina, D. R. Salahub, and V. G. Malkin, J. Chem. Phys. 105, 8793 (1996); V. G. Malkin, O. L. Malkina, M. E. Casida, and D. R. Salahub, J. Am. Chem. Soc. 116, 5898 (1994).
    • (1994) Chem. Phys. Lett. , vol.221 , pp. 91
    • Malkin, V.G.1    Malkina, O.L.2    Salahub, D.R.3
  • 27
    • 0001010310 scopus 로고    scopus 로고
    • V. G. Malkin, O. L. Malkina, and D. R. Salahub, Chem. Phys. Lett. 221, 91 (1994); O. L. Malkina, D. R. Salahub, and V. G. Malkin, J. Chem. Phys. 105, 8793 (1996); V. G. Malkin, O. L. Malkina, M. E. Casida, and D. R. Salahub, J. Am. Chem. Soc. 116, 5898 (1994).
    • (1996) J. Chem. Phys. , vol.105 , pp. 8793
    • Malkina, O.L.1    Salahub, D.R.2    Malkin, V.G.3
  • 28
    • 0000814728 scopus 로고
    • V. G. Malkin, O. L. Malkina, and D. R. Salahub, Chem. Phys. Lett. 221, 91 (1994); O. L. Malkina, D. R. Salahub, and V. G. Malkin, J. Chem. Phys. 105, 8793 (1996); V. G. Malkin, O. L. Malkina, M. E. Casida, and D. R. Salahub, J. Am. Chem. Soc. 116, 5898 (1994).
    • (1994) J. Am. Chem. Soc. , vol.116 , pp. 5898
    • Malkin, V.G.1    Malkina, O.L.2    Casida, M.E.3    Salahub, D.R.4
  • 30
    • 36849101397 scopus 로고
    • J. A. Pople, J. W. McIver, and N. S. Ostlund, J. Chem. Phys. 49, 2960 (1968); For the problems of using FPT see, J. E. Peralta, M. C. Ruiz de Azua, and R. H. Contreras, Theor. Chem. Acc. 105, 165 (2000).
    • (1968) J. Chem. Phys. , vol.49 , pp. 2960
    • Pople, J.A.1    McIver, J.W.2    Ostlund, N.S.3
  • 31
    • 0034553394 scopus 로고    scopus 로고
    • J. A. Pople, J. W. McIver, and N. S. Ostlund, J. Chem. Phys. 49, 2960 (1968); For the problems of using FPT see, J. E. Peralta, M. C. Ruiz de Azua, and R. H. Contreras, Theor. Chem. Acc. 105, 165 (2000).
    • (2000) Theor. Chem. Acc. , vol.105 , pp. 165
    • Peralta, J.E.1    De Azua, M.C.R.2    Contreras, R.H.3
  • 33
    • 0038400962 scopus 로고    scopus 로고
    • V. Sychrovský, V. Vacek, P. Hobza, L. Zidek, V. Sklenar, and D. Cremer, J. Phys. Chem. B 106, 10242 (2002); A. Wu and D. Cremer, J. Phys. Chem. A 107, 1797 (2003).
    • (2003) J. Phys. Chem. A , vol.107 , pp. 1797
    • Wu, A.1    Cremer, D.2
  • 35
    • 0242289239 scopus 로고    scopus 로고
    • A. Wu, J. Gräfenstein, and D. Cremer, J. Phys. Chem. A107, 7043 (2003); A. Wu and D. Cremer, Phys. Chem. Chem. Phys. 5, 4541 (2003).
    • (2003) Phys. Chem. Chem. Phys. , vol.5 , pp. 4541
    • Wu, A.1    Cremer, D.2
  • 47
    • 2942550208 scopus 로고
    • E. van Lenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 99, 4597 (1993); 101, 9783 (1994).
    • (1994) J. Chem. Phys. , vol.101 , pp. 9783
  • 48
    • 0034498924 scopus 로고    scopus 로고
    • J. Autschbach and T. Ziegler, J. Chem. Phys. 113, 9410 (2000); J. Am. Chem. Soc. 123, 3341 (2001); 123, 5320 (2001); D. L. Bryce and R. E. Wasylishen, Inorg. Chem. 41, 3091 (2002); D. L. Bryce and R. E. Wasylishen, ibid. 41, 4131 (2002); D. L. Bryce, R. E. Wasylishen, J. Autschbach, and T. Ziegler, J. Am. Chem. Soc. 124, 4894 (2002); J. Autschbach and B. Le Guennic, ibid. 125, 13585 (2003); J. Autschbach, C. D. Igna, and T. Ziegler, ibid. 125, 1028 (2003); 125, 4937 (2003).
    • (2000) J. Chem. Phys. , vol.113 , pp. 9410
    • Autschbach, J.1    Ziegler, T.2
  • 49
    • 0034837217 scopus 로고    scopus 로고
    • J. Autschbach and T. Ziegler, J. Chem. Phys. 113, 9410 (2000); J. Am. Chem. Soc. 123, 3341 (2001); 123, 5320 (2001); D. L. Bryce and R. E. Wasylishen, Inorg. Chem. 41, 3091 (2002); D. L. Bryce and R. E. Wasylishen, ibid. 41, 4131 (2002); D. L. Bryce, R. E. Wasylishen, J. Autschbach, and T. Ziegler, J. Am. Chem. Soc. 124, 4894 (2002); J. Autschbach and B. Le Guennic, ibid. 125, 13585 (2003); J. Autschbach, C. D. Igna, and T. Ziegler, ibid. 125, 1028 (2003); 125, 4937 (2003).
    • (2001) J. Am. Chem. Soc. , vol.123 , pp. 3341
  • 50
    • 0034811814 scopus 로고    scopus 로고
    • J. Autschbach and T. Ziegler, J. Chem. Phys. 113, 9410 (2000); J. Am. Chem. Soc. 123, 3341 (2001); 123, 5320 (2001); D. L. Bryce and R. E. Wasylishen, Inorg. Chem. 41, 3091 (2002); D. L. Bryce and R. E. Wasylishen, ibid. 41, 4131 (2002); D. L. Bryce, R. E. Wasylishen, J. Autschbach, and T. Ziegler, J. Am. Chem. Soc. 124, 4894 (2002); J. Autschbach and B. Le Guennic, ibid. 125, 13585 (2003); J. Autschbach, C. D. Igna, and T. Ziegler, ibid. 125, 1028 (2003); 125, 4937 (2003).
    • (2001) J. Am. Chem. Soc. , vol.123 , pp. 5320
  • 51
    • 0037124475 scopus 로고    scopus 로고
    • J. Autschbach and T. Ziegler, J. Chem. Phys. 113, 9410 (2000); J. Am. Chem. Soc. 123, 3341 (2001); 123, 5320 (2001); D. L. Bryce and R. E. Wasylishen, Inorg. Chem. 41, 3091 (2002); D. L. Bryce and R. E. Wasylishen, ibid. 41, 4131 (2002); D. L. Bryce, R. E. Wasylishen, J. Autschbach, and T. Ziegler, J. Am. Chem. Soc. 124, 4894 (2002); J. Autschbach and B. Le Guennic, ibid. 125, 13585 (2003); J. Autschbach, C. D. Igna, and T. Ziegler, ibid. 125, 1028 (2003); 125, 4937 (2003).
    • (2002) Inorg. Chem. , vol.41 , pp. 3091
    • Bryce, D.L.1    Wasylishen, R.E.2
  • 52
    • 0037068044 scopus 로고    scopus 로고
    • J. Autschbach and T. Ziegler, J. Chem. Phys. 113, 9410 (2000); J. Am. Chem. Soc. 123, 3341 (2001); 123, 5320 (2001); D. L. Bryce and R. E. Wasylishen, Inorg. Chem. 41, 3091 (2002); D. L. Bryce and R. E. Wasylishen, ibid. 41, 4131 (2002); D. L. Bryce, R. E. Wasylishen, J. Autschbach, and T. Ziegler, J. Am. Chem. Soc. 124, 4894 (2002); J. Autschbach and B. Le Guennic, ibid. 125, 13585 (2003); J. Autschbach, C. D. Igna, and T. Ziegler, ibid. 125, 1028 (2003); 125, 4937 (2003).
    • (2002) Inorg. Chem. , vol.41 , pp. 4131
    • Bryce, D.L.1    Wasylishen, R.E.2
  • 53
    • 0036571189 scopus 로고    scopus 로고
    • J. Autschbach and T. Ziegler, J. Chem. Phys. 113, 9410 (2000); J. Am. Chem. Soc. 123, 3341 (2001); 123, 5320 (2001); D. L. Bryce and R. E. Wasylishen, Inorg. Chem. 41, 3091 (2002); D. L. Bryce and R. E. Wasylishen, ibid. 41, 4131 (2002); D. L. Bryce, R. E. Wasylishen, J. Autschbach, and T. Ziegler, J. Am. Chem. Soc. 124, 4894 (2002); J. Autschbach and B. Le Guennic, ibid. 125, 13585 (2003); J. Autschbach, C. D. Igna, and T. Ziegler, ibid. 125, 1028 (2003); 125, 4937 (2003).
    • (2002) J. Am. Chem. Soc. , vol.124 , pp. 4894
    • Bryce, D.L.1    Wasylishen, R.E.2    Autschbach, J.3    Ziegler, T.4
  • 54
    • 0242330779 scopus 로고    scopus 로고
    • J. Autschbach and T. Ziegler, J. Chem. Phys. 113, 9410 (2000); J. Am. Chem. Soc. 123, 3341 (2001); 123, 5320 (2001); D. L. Bryce and R. E. Wasylishen, Inorg. Chem. 41, 3091 (2002); D. L. Bryce and R. E. Wasylishen, ibid. 41, 4131 (2002); D. L. Bryce, R. E. Wasylishen, J. Autschbach, and T. Ziegler, J. Am. Chem. Soc. 124, 4894 (2002); J. Autschbach and B. Le Guennic, ibid. 125, 13585 (2003); J. Autschbach, C. D. Igna, and T. Ziegler, ibid. 125, 1028 (2003); 125, 4937 (2003).
    • (2003) J. Am. Chem. Soc. , vol.125 , pp. 13585
    • Autschbach, J.1    Le Guennic, B.2
  • 55
    • 0037471660 scopus 로고    scopus 로고
    • J. Autschbach and T. Ziegler, J. Chem. Phys. 113, 9410 (2000); J. Am. Chem. Soc. 123, 3341 (2001); 123, 5320 (2001); D. L. Bryce and R. E. Wasylishen, Inorg. Chem. 41, 3091 (2002); D. L. Bryce and R. E. Wasylishen, ibid. 41, 4131 (2002); D. L. Bryce, R. E. Wasylishen, J. Autschbach, and T. Ziegler, J. Am. Chem. Soc. 124, 4894 (2002); J. Autschbach and B. Le Guennic, ibid. 125, 13585 (2003); J. Autschbach, C. D. Igna, and T. Ziegler, ibid. 125, 1028 (2003); 125, 4937 (2003).
    • (2003) J. Am. Chem. Soc. , vol.125 , pp. 1028
    • Autschbach, J.1    Igna, C.D.2    Ziegler, T.3
  • 56
    • 0037462082 scopus 로고    scopus 로고
    • J. Autschbach and T. Ziegler, J. Chem. Phys. 113, 9410 (2000); J. Am. Chem. Soc. 123, 3341 (2001); 123, 5320 (2001); D. L. Bryce and R. E. Wasylishen, Inorg. Chem. 41, 3091 (2002); D. L. Bryce and R. E. Wasylishen, ibid. 41, 4131 (2002); D. L. Bryce, R. E. Wasylishen, J. Autschbach, and T. Ziegler, J. Am. Chem. Soc. 124, 4894 (2002); J. Autschbach and B. Le Guennic, ibid. 125, 13585 (2003); J. Autschbach, C. D. Igna, and T. Ziegler, ibid. 125, 1028 (2003); 125, 4937 (2003).
    • (2003) J. Am. Chem. Soc. , vol.125 , pp. 4937
  • 61
    • 0038740586 scopus 로고    scopus 로고
    • M. Filatov, Chem. Phys. Lett. 373, 131 (2003); M. Filatov and D. Cremer, Phys. Chem. Chem. Phys. 5, 1103 (2003).
    • (2003) Chem. Phys. Lett. , vol.373 , pp. 131
    • Filatov, M.1
  • 64
  • 68
    • 0035935956 scopus 로고    scopus 로고
    • K. G. Dyall, J. Chem. Phys. 115, 9136 (2001); J. Comput. Chem. 23, 786 (2002).
    • (2001) J. Chem. Phys. , vol.115 , pp. 9136
    • Dyall, K.G.1
  • 69
    • 0036605711 scopus 로고    scopus 로고
    • K. G. Dyall, J. Chem. Phys. 115, 9136 (2001); J. Comput. Chem. 23, 786 (2002).
    • (2002) J. Comput. Chem. , vol.23 , pp. 786
  • 80
    • 4243553426 scopus 로고
    • A. D. Becke, Phys. Rev. A 38, 3098 (1988); C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
    • (1988) Phys. Rev. A , vol.38 , pp. 3098
    • Becke, A.D.1
  • 82
    • 0000189651 scopus 로고
    • A. D. Becke, J. Chem. Phys. 98, 5648 (1993); P. J. Stevens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 84
    • 36849140788 scopus 로고
    • S. Huzinaga, J. Chem. Phys. 42, 1293 (1965); M. Schindler and W. Kutzelnigg, ibid. 76, 1919 (1982).
    • (1965) J. Chem. Phys. , vol.42 , pp. 1293
    • Huzinaga, S.1
  • 94
    • 0000203986 scopus 로고    scopus 로고
    • D. Cremer, M. Filatov, V. Polo, E. Kraka, and S. Shaik, J. Mol. Sci. (Int. Ed.) 3, 604 (2002); V. Polo, J. Gräfenstein, E. Kraka, and D. Cremer, Chem. Phys. Lett. 352, 469 (2002); V. Polo, J. Gräfenstein, E. Kraka, and D. Cremer, Theor. Chem. Acc. 109, 22 (2003).
    • (2002) J. Mol. Sci. (Int. Ed.) , vol.3 , pp. 604
    • Cremer, D.1    Filatov, M.2    Polo, V.3    Kraka, E.4    Shaik, S.5
  • 95
    • 0037028654 scopus 로고    scopus 로고
    • D. Cremer, M. Filatov, V. Polo, E. Kraka, and S. Shaik, J. Mol. Sci. (Int. Ed.) 3, 604 (2002); V. Polo, J. Gräfenstein, E. Kraka, and D. Cremer, Chem. Phys. Lett. 352, 469 (2002); V. Polo, J. Gräfenstein, E. Kraka, and D. Cremer, Theor. Chem. Acc. 109, 22 (2003).
    • (2002) Chem. Phys. Lett. , vol.352 , pp. 469
    • Polo, V.1    Gräfenstein, J.2    Kraka, E.3    Cremer, D.4
  • 96
    • 0037292470 scopus 로고    scopus 로고
    • D. Cremer, M. Filatov, V. Polo, E. Kraka, and S. Shaik, J. Mol. Sci. (Int. Ed.) 3, 604 (2002); V. Polo, J. Gräfenstein, E. Kraka, and D. Cremer, Chem. Phys. Lett. 352, 469 (2002); V. Polo, J. Gräfenstein, E. Kraka, and D. Cremer, Theor. Chem. Acc. 109, 22 (2003).
    • (2003) Theor. Chem. Acc. , vol.109 , pp. 22
    • Polo, V.1    Gräfenstein, J.2    Kraka, E.3    Cremer, D.4
  • 98
    • 3142689346 scopus 로고    scopus 로고
    • V. Polo, E. Kraka, and D. Cremer, Mol. Phys. 100, 1771 (2002); Theor. Chem. Acc. 107, 291 (2002).
    • (2002) Theor. Chem. Acc. , vol.107 , pp. 291


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.