Dibridged, Monobridged, Vinylidene-Like, and Linear Structures for the Alkaline Earth Dihydrides Be2 H2 , Mg2 H2 , Ca2 H2 , Sr2 H2 , and Ba2 H2 . Proposals for Observations

Inorganic Chemistry
Beulah S NarendrapurapuGuoliang Li

Abstract

This research reports a search for peculiar monobridged structures of the E2H2 molecules (E = Be, Mg, Ca, Sr, Ba). For Be2H2 and Mg2H2, the monobridged geometry is not an equilibrium but rather a transition state between the vinylidene-like structure and the global minimum HE-EH linear geometry. However, for Ca2H2, Sr2H2, and Ba2H2, this situation changes significantly; the linear structure is no longer the global minimum but lies higher in energy than two other equilibria, the dibridged and monobridged structures. The planar dibridged structures of both Sr2H2 and Ba2H2 should be observable via IR spectroscopy. Although the remarkable monobridged structures lie 8.3 (Sr) and 7.6 kcal/mol (Ba) higher, the large IR intensities of the terminal E-H stretching frequencies may make the monobridged structures observable. The monobridged structures have sizable permanent dipole moments (3.07 and 3.06 D for Sr and Ba, respectively) and also should be observable via microwave spectroscopy.

References

Apr 28, 2005·Journal of the American Chemical Society·Matthias LeinGernot Frenking
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Aug 30, 2008·Physical Chemistry Chemical Physics : PCCP·Dmitry Yu Zubarev, Alexander I Boldyrev
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Apr 26, 2019·Physical Chemistry Chemical Physics : PCCP·Nikolay V Tkachenko, Alexander I Boldyrev
May 16, 2019·Physical Chemistry Chemical Physics : PCCP·Michael C BowmanHenry F Schaefer

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