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Theoretical Analysis of the Possible Intermediates in the Formation of [W6O19]2–

✍ Scribed by Laia Vilà-Nadal; Antonio Rodríguez-Fortea; Josep M. Poblet


Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
683 KB
Volume
2009
Category
Article
ISSN
1434-1948

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Theoretical analysis of the spin density
✍ K. Pierloot; L.G. Vanquickenborne; H. Johansen 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 410 KB

The spin-density distribution of the ground state of CrF:-in I&NaCrF, has been investigated, using the size-extensive averaged coupled pair functional method in a Gaussian basis set of atomic natural orbitals. Calculations correlating up to 33 electrons have been performed. The computed spin densiti