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Theoretical studies of structure, stability, and chemical bonding in oxohydride OM4H6 complexes

✍ Scribed by E. A. Rykova; N. M. Klimenko; A. I. Grigoŕev

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
590 KB
Volume
57
Category
Article
ISSN
0020-7608

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✦ Synopsis

The results of ab initio R H F / ~-~~G , R H F / ~-~~G * , and ~r 2 / 6 -3 1 G * * / / H F / 6 -3 1 G * calculations for 10 possible configurations of OM,H, molecules (MO . 3MH,, M = Be, Mg) are reported. Five isomers of OBe,H, and three isomers of OMg,H, have been found within an energy range of -15 kcal mol-'. The "lanternlike" C,, structure is the most favorable one for both complexes. Both molecules OM,H, are stable to decomposition through all of the studied pathways. Chemical bonding in the OM, polyhedra containing two-, three-and four-coordinated oxygen atoms is discussed.

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