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Electronic structure and bonding in the ground state of Cu2

✍ Scribed by P. Scharf; S. Brode; R. Ahlrichs

Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
304 KB
Volume
113
Category
Article
ISSN
0009-2614

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✦ Synopsis

Extended basis set calculations have been performed for the ground state of 0.12 using CI(SD) and the coupled pair functional (CPF) method, a size-consistent moditication of CI(SD). Special emphasis is ,&en to the discussion of (lj Scis saturation effects (up to g functions were included). a) effects of cluster cmretions to achieve size consistency. (iii) rektivistic effects, which were included in first order from the Cowan-Griffm operator. The final results are R, = 4.23 au = 2.238-A, D, = 1.84 eV, in close agreement with experimental values of 4.20 au = 2.22 A and 2.05 eV, respectively.

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