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Volumn 105, Issue 17, 2001, Pages 4290-4299

Theoretical study of ligand superhyperfine structure. Application to Cu(II) complexes

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXES;

EID: 0035799967     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp003254f     Document Type: Article
Times cited : (127)

References (124)
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    • (b) Bauschlicher, C. W. In Encyclopedia Computational Chemistry; Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., Ill, Schreiner, P. R., Eds.; John Wiley and Sons Ltd: Chichester, England, 1998; p 3084ff.
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    • note
    • Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version Mon Apr 17 10: 05: 30 PDT 2000, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352, U.S.A., and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institue for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information, http://www.emsl.pnl.gov: 2080/forms/basisform.html.
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    • Oxford
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    • note
    • 3 hybridization. Physically this means that the spin density distribution around the nitrogen donor is more spherical than would be suggested from the simple picture of bonding.
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    • note
    • It is noted that the nonrelativistic results obtained from the ADF calculations were found to be within 1 MHz of the values obtained with ORCA. We feel that this is encouraging due to the significant methodological differences in the two programs and is taken as an indication that the basis set used in this study is reasonably converged for hyperfine structure calculations.
  • 115
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    • 15a for the spin-restricted case
    • 15a for the spin-restricted case.
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    • The effective nuclear charge entering Koseki's treatment are 1.0 for H, 4.55 for N, and 17.69 for copper
    • The effective nuclear charge entering Koseki's treatment are 1.0 for H, 4.55 for N, and 17.69 for copper.
  • 121
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    • note
    • 45,22 It is therefore reasonable to expect that the values obtained for the orbital contribution to the nitrogen HFC may be in error by about a factor of 2 which would still lead to the conclusion that they are negligible in the present case.


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