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Volumn 103, Issue 48, 1999, Pages 9966-9983

A critical validation of density functional and coupled-cluster approaches for the calculation of EPR hyperfine coupling constants in transition metal complexes

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EID: 0000294079     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp992303p     Document Type: Article
Times cited : (261)

References (112)
  • 15
    • 0003759441 scopus 로고
    • Chong, D. P., Ed.; World Scientific: Singapore
    • Barone, V. In Recent Advances in Density Functional Theory; Chong, D. P., Ed.; World Scientific: Singapore, 1995; Part l, p 287.
    • (1995) Recent Advances in Density Functional Theory , Issue.50 PART , pp. 287
    • In, B.V.1
  • 42
    • 0003718311 scopus 로고
    • Huzinaga, S., Ed.; Elsevier: New York
    • (b) d-Type polarization functions have been taken from: Gaussian Basis Sets for Molecular Calculations; Huzinaga, S., Ed.; Elsevier: New York, 1984.
    • (1984) Gaussian Basis Sets for Molecular Calculations
  • 67
    • 0003754095 scopus 로고
    • Ziesche, P., Eschring, H., Eds.; Akademie Verlag: Berlin
    • Perdew, J. P. In Electronic Structure of Solids '91; Ziesche, P., Eschring, H., Eds.; Akademie Verlag: Berlin, 1991.
    • (1991) Electronic Structure of Solids '91
    • Perdew, J.P.1
  • 74
    • 0010918559 scopus 로고
    • University of Florida: Gainesville, Prof. J. Gauss (Universität Mainz) provided a modified version. For the underlying relaxed-density matrix MBPT/CC approach
    • Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bartlett, R. J.; ACES-II program; University of Florida: Gainesville, 1994. Prof. J. Gauss (Universität Mainz) provided a modified version. For the underlying relaxed-density matrix MBPT/CC approach,
    • (1994) ACES-II Program
    • Stanton, J.F.1    Gauss, J.2    Watts, J.D.3    Lauderdale, W.J.4    Bartlett, R.J.5
  • 80
    • 36549097516 scopus 로고
    • based on the (20s, 12p, 9d) primitives of Partridge, H. J. Chem. Phys. 1989, 90, 1043.
    • (1989) J. Chem. Phys. , vol.90 , pp. 1043
    • Partridge, H.1
  • 94
    • 0000401317 scopus 로고
    • Rado, G. T., Suhl, H., Eds.; Academic Press: New York
    • We note that the metal 3s-shell provides a positive core-shell spinpolarization contribution to the metal HFCC, whereas the 2s-shell provides an even larger negative contribution. This is consistent with previous interpretations, see refs 1 and 3. Compare also: Freeman, A. J.; Watson, R. E. In Magnetism; Rado, G. T., Suhl, H., Eds.; Academic Press: New York, 1965; Volume IIA, p 167.
    • (1965) Magnetism , vol.2 A , pp. 167
    • Freeman, A.J.1    Watson, R.E.2
  • 95
    • 84931255223 scopus 로고
    • Freeman, A. J., Fraenkel, R. D., Eds.; Academic Press: New York, as well as refs 23 and 24
    • Watson, R. E.; Freeman, A. J. In Hypeifme Interactions; Freeman, A. J., Fraenkel, R. D., Eds.; Academic Press: New York, 1967; p 53, as well as refs 23 and 24.
    • (1967) Hypeifme Interactions
    • Watson, R.E.1    Freeman, A.J.2
  • 96
    • 0000753626 scopus 로고
    • These values pertain to the Kohn-Sham wave function, i.e., to the noninteracting reference system rather than to the real system. Such data are nevertheless expected to give a reasonable and useful representation for the real system as well (see, e.g., Baker, J.; Scheiner, A.; Andzelm, J. Chem. Phys. Lett. 1993, 216, 380).
    • (1993) J. Chem. Phys. Lett. , vol.216 , pp. 380
    • Baker, J.1    Scheiner, A.2    Andzelm3
  • 98
    • 85037469264 scopus 로고    scopus 로고
    • 13, 15, 31, 83
    • 13, 15, 31, 83
  • 99
    • 0000469554 scopus 로고    scopus 로고
    • 13-15, 83 Indeed, it appears that in many cases even B3LYP underestimates this spin polarization. See also, e.g., Carmichael, I. J. Phys. Chem. A 1997, 101, 4633.
    • (1997) J. Phys. Chem. a , vol.101 , pp. 4633
    • Carmichael, I.1
  • 100
    • 0003096451 scopus 로고    scopus 로고
    • We note that a similar situation pertains presently for the application of DFT methods to the calculation of NMR chemical shifts for transition metal nuclei. For reviews see, e.g., Bühl, M.; Kaupp, M.; Malkin, V. G.; Malkina, O. L. J. Comput. Chem. 1999, 20, 91.
    • (1999) J. Comput. Chem. , vol.20 , pp. 91
    • Bühl, M.1    Kaupp, M.2    Malkin, V.G.3    Malkina, O.L.4
  • 102
    • 85037475318 scopus 로고    scopus 로고
    • personal communication
    • Davidson, E. R., personal communication.
    • Davidson, E.R.1
  • 103
    • 84943117599 scopus 로고
    • [Co(CO).i] may be considered a typical case of a Jahn-Teller distortion within a nonrelativistic framework.881 Spin-orbit coupling is, however, expected to lift the degeneracy of the ground state.8Sb (a) See, e.g., Burden, J. K. J. Chem. Soc., Faraday Trans. 2 1971, 70, 1599.
    • (1971) J. Chem. Soc., Faraday Trans. 2 , vol.70 , pp. 1599
    • Burden, J.K.1
  • 111
    • 85037460936 scopus 로고    scopus 로고
    • 31, 79
    • 31, 79
  • 112
    • 0001890629 scopus 로고
    • In principle, one might remove the spin contaminants by spin projection techniques. However, the justification for doing so is doubtful. For a lucid discussion, see e.g., Chipman, D. M. Tlieor. Chiin. Acta 1992, S2, 93.
    • (1992) Tlieor. Chiin. Acta , vol.S2 , pp. 93
    • Chipman, D.M.1


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