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Reaction of second-row transition-metal atoms with methane

โœ Scribed by Svensson, Mats; Blomberg, Margareta R. A.; Siegbahn, Per E. M.


Book ID
127263103
Publisher
American Chemical Society
Year
1991
Tongue
English
Weight
287 KB
Volume
113
Category
Article
ISSN
0002-7863

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Basis sets ranging in size from (16, 10, 7) to (20, 14,11) have been derived for the atoms Y-Cd. Separate sets represent the energy optimized wave functions for each of the s2dn, sldntl, and sodn+' configurations. The energies from the largest sets are within 3 mhartrees of the values obtained in nu