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Density functional embedding approach to the Mn impurities in NaBr crystals

✍ Scribed by Carlos Quintanar; Marco Garcia; Mayra Martinez; Miguel Castro; J. L. Boldu; Eduardo Muñoz; Peter R. Taylor


Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
340 KB
Volume
79
Category
Article
ISSN
0020-7608

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A molecular approach to the formation of
✍ Kenji Waizumi; Hideki Masuda; Nobuhiro Fukushima 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 556 KB

Full geometry optimixations have been carried out on molecular models of [M(H20)6]n+, [M(H20)~..H20]"+ and [M(H,O),...Cl] ("-'r\* (M=K and MB, n= 1 for K and 2 for Mg) using the density functional methods. The optimized geometries of [K(H20)6]+ and [Mg(HzO)s]2+ were a regular octahedron. In the opti