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Volumn 100, Issue 2, 2000, Pages 495-542

Structure, Reactivity, and Growth Pathways of Metallocarbohedrenes M8C12 and Transition Metal/Carbon Clusters and Nanocrystals: A Challenge to Computational Chemistry

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EID: 0012520453     PISSN: 00092665     EISSN: None     Source Type: Journal    
DOI: 10.1021/cr9803885     Document Type: Review
Times cited : (210)

References (294)
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    • 12. No calculations have been carried out on those clusters. See: (a) Dance, I. G. Aust. J. Chem. 1985, 38, 1391-1411. (b) Lee, G. S. H.; Fisher, K. J.; Craig, D. C.; Scudder, M. L.; Dance, I. G. J. Am. Chem. Soc. 1990, 112, 6435-6437. (c) Dance, I. G.; Fisher, K. J. Prog. Inorg. Chem. 1994, 41, 637-803.
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    • 12. No calculations have been carried out on those clusters. See: (a) Dance, I. G. Aust. J. Chem. 1985, 38, 1391-1411. (b) Lee, G. S. H.; Fisher, K. J.; Craig, D. C.; Scudder, M. L.; Dance, I. G. J. Am. Chem. Soc. 1990, 112, 6435-6437. (c) Dance, I. G.; Fisher, K. J. Prog. Inorg. Chem. 1994, 41, 637-803.
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    • 12. No calculations have been carried out on those clusters. See: (a) Dance, I. G. Aust. J. Chem. 1985, 38, 1391-1411. (b) Lee, G. S. H.; Fisher, K. J.; Craig, D. C.; Scudder, M. L.; Dance, I. G. J. Am. Chem. Soc. 1990, 112, 6435-6437. (c) Dance, I. G.; Fisher, K. J. Prog. Inorg. Chem. 1994, 41, 637-803.
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    • 12, have been carried out with the relativistic core provided by ADF, for the purpose of compatibility with the calculations carried out on clusters involving heavier metals. In ref 35, a standard nonrelativistic core has been used for titanium. The same reason explains the slight difference between the computed electron affinities reported in the two papers.
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    • note
    • The FOCI expansion includes (i) all configurations of the CASSCF treatment and (ii) all configurations generated by distributing all active electrons but one in the CASSCF active space and one electron in the external space.


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