Numéro |
J. Phys. II France
Volume 1, Numéro 10, October 1991
|
|
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Page(s) | 1179 - 1196 | |
DOI | https://doi.org/10.1051/jp2:1991127 |
References of J. Phys. II France 1 1179-1196
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-
Cndo parameters for Ni : 1/2(I + A )
4s = 4.30 eV, 1/2(1 + A )
4p = 1.30 eV, 1/2(I + A )
3d = 10.00 eV ;
= -6 eV,
eV ; exponents
,
; distance Ni-C = 1.79 Å; Cndo parameters for Cr : 1/2(I + A ) 4s = 3.91 eV, 1/2(1 + A ) 4p = 0.88 eV, 1/2(I + A ) 3d = 4.82 eV ;
eV,
eV ; exponents
,
; distance Cr-C = 1.826 Å.
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-
In this paper, we are dealing with either positive ions or neutral species, according as the valence parity of atom M is odd or even, in order to work with
closed shells
. So it is easier to understand in a reasoning without any calculation, the behaviour of such aggregates. However, to get more precise results, calculations of
are carried out below (Tabs. Ii and Iv) for closed- or open-shells clusters according to the experimental data.
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