M. Kaupp, P. Schleyer
Dec 1, 1993
Citations
0
Influential Citations
20
Citations
Journal
Journal of the American Chemical Society
Abstract
Ab initio pseudopotential calculations at the SCF and MP2 levels of theory on the dimeric alkaline-earth dihydrides M 2 H 4 (M=Mg, Ca, Sr, Ba) reveal interesting trends down group 2. In particular, barium prefers coordination environments which contradict simple ionic or VSEPR model expectations. The lowest-energy structure for Ba 2 H 4 , and for Sr 2 H 4 , is a triply hydride-bridged C 3v arrangement 4 with only one terminal hydrogen instead of the doubly bridged planar D 2h structure 1