On nd bonding in the transition metal trimers: comparison of Sc3 and Y3 |
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Authors: | Stephen P Walch |
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Institution: | (1) Eloret Institute, 94087 Sunnyvale, CA, USA;(2) NASA Ames Research Center, 94035 Moffett Field, CA, USA |
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Abstract: | CASSCF/CCI calculations are presented for the low-lying states of Y3. Comparison of the wave functions for Y3 and Sc3 indicates substantial 4d-5p hybridization in Y3, but little 3d-4p hybridization in Sc3. The increased 4d-5p hybridization leads to stabilization of 4d bonding with respect to 4d bonding for equilateral triangle Y3, and also leads to 4d-5p bonding for linear geometries. These effects lead to a different ordering of states for equilateral triangle geometries and a smaller excitation energy to the linear configuration for Y3 as compared to Sc3. |
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Keywords: | Transition metals nd bonding |
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