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A density functional investigation of the ground- and excited-state properties of ruthenocene

✍ Scribed by Daul, Claude; Güdel, Hans-Ulrich; Weber, Jacques


Book ID
121738769
Publisher
American Institute of Physics
Year
1993
Tongue
English
Weight
687 KB
Volume
98
Category
Article
ISSN
0021-9606

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A density functional study of ground-sta
✍ Karen G. Doclo; Claude A. Daul; Steven Creve 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 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