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Relativistic pseudopotential calculation of bonding trends in XAum+n clusters (X = B−N, Al−S; n = 4−6)

✍ Scribed by Pekka Pyykkö; Yongfang Zhao

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
290 KB
Volume
177
Category
Article
ISSN
0009-2614

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✦ Synopsis

I 1 -electron quasirelativistic pseudopotential of Hay and Wadt. The results are lo-22 pm larger than the five experimentally known values for X(AuPPh,);+ systems. For second-row central atoms, R increases with n, in agreement with experiment. For third-row central atoms, the curves cross. The X-Au overlap populations are large and positive, the Au-Au ones small and often negative, suggesting that radial bonding is dominant.

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