A molecular approach to the formation of
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Kenji Waizumi; Hideki Masuda; Nobuhiro Fukushima
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Article
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1993
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Elsevier Science
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English
β 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