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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.
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Freeman, A.J.1
Watson, R.E.2
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95
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84931255223
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Freeman, A. J., Fraenkel, R. D., Eds.; Academic Press: New York, as well as refs 23 and 24
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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.
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Hypeifme Interactions
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Watson, R.E.1
Freeman, A.J.2
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96
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0000753626
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-
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).
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Baker, J.1
Scheiner, A.2
Andzelm3
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97
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0000906157
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Suter, H. U.; Pless, V.; Ernzerhof, M.; Engels, B. Chem. Phys. Lett. 1994, 230, 398.
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Suter, H.U.1
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98
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85037469264
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13, 15, 31, 83
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13, 15, 31, 83
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-
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99
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0000469554
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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.
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J. Phys. Chem. a
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Carmichael, I.1
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0003096451
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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.
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Malkin, V.G.3
Malkina, O.L.4
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101
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0000223917
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Schleyer, P. v. R., Ed.; Wiley-Interscience: New York
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Kaupp, M.; Malkina, O. L.; Malkin, V. G. In Encyclopedia of Computational Chemistry, Schleyer, P. v. R., Ed.; Wiley-Interscience: New York, 1998, pp 1857ff.
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Kaupp, M.1
Malkina, O.L.2
Malkin, V.G.3
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102
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85037475318
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personal communication
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Davidson, E. R., personal communication.
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Davidson, E.R.1
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103
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84943117599
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[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.
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Burden, J.K.1
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0343344865
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(b) See, e.g., Hanlan, L. A., Huber, H.; Kündig, E. P.; McGarvey, B. R.; Ozin, G. A. J. Am. Chem. Soc. 1975, 97, 7054.
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Hanlan, L.A.1
Huber, H.2
Kündig, E.P.3
McGarvey, B.R.4
Ozin, G.A.5
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106
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0003442182
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Labanowski, J., Andzelm, J., Eds.; Springer: New York
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a) Salahub, D. R.; Fournier, R.; Mlynarski, P.; Papai, I.; St-Amant, A.; Ushio, J. In Density Functional Methods in Chemistry; Labanowski, J., Andzelm, J., Eds.; Springer: New York, 1991.
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Density Functional Methods in Chemistry
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Salahub, D.R.1
Fournier, R.2
Mlynarski, P.3
Papai, I.4
St-Amant, A.5
Ushio, J.6
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111
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85037460936
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31, 79
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31, 79
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-
-
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112
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0001890629
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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.
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