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Diffusion Upper bond value

Dp upper bond" value of the diffusion coefficient which is larger than any possible real DP for the migrant 15.1.1... [Pg.655]

The ionization potential (7.9 eV) falls right outside the bracket of experimental IP s reported for carbon clusters with 40 to 100 atoms (6.42 eV IP 7.87 eV, Ref. 11). Inclusion of correlation effects will lower the calculated ASCF IP by 0.25 to 0.50 eV, so that the corrected IP will be at the upper end of the experimental IP>bracket. Due to the diffuseness of the n orbital from which an electron is removed, the correlation error in the ASCF value will be smaller than in cases where an electron is removed from a well localized bond. In these cases a correction of 1 eV is usually applied. [Pg.44]

See other pages where Diffusion Upper bond value is mentioned: [Pg.446]    [Pg.444]    [Pg.200]    [Pg.212]    [Pg.101]    [Pg.47]    [Pg.182]    [Pg.263]    [Pg.9]    [Pg.23]    [Pg.443]    [Pg.496]    [Pg.200]    [Pg.212]   
See also in sourсe #XX -- [ Pg.446 ]



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