A density functional study of ground-sta
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Karen G. Doclo; Claude A. Daul; Steven Creve
📂
Article
📅
1997
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John Wiley and Sons
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English
⚖ 206 KB
👁 2 views
## Ž . Density functional DF theory using both local and gradient-corrected functionals is Ž . used to optimize the ground-state geometry of CoAl Cl g . The method to obtain the 2 8 multiplet structure includes first-and second-order electrostatic interactions. From these results and the calculati