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Molecular orbital calculations of the cluster Cu3AsSe66−

✍ Scribed by M.A. Makyoun; Y. Sawan


Book ID
119117319
Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
311 KB
Volume
183
Category
Article
ISSN
0166-1280

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Molecular-orbital cluster calculations o
✍ G.L. Goodman; L. Soderholm 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 755 KB

We present and analyze the results of crystal-embedded molecular-orbital calculations for several members of the orthorhombic MBa2Cu307 series: M=Y, Pr, Nd, Ho or Cm. Most of our results are nonrelativistic but we also report some fully relativistic results for the Cm compound. Calculated charge dis