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Ab initio study of the hypermagnesium Mg2O+ and Mg3O+ cations

✍ Scribed by Alexander I. Boldyrev; Jack Simons; Paul von R. Schleyer

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 529 KB
Volume: 233
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01443-y

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✦ Synopsis

The geometries and vibrational frequencies of MgO +, Mg2 O+, and Mg3 O+ were calculated using high level ab initio and density functional theories. Mg20 + (D~h, 2E~ ) is linear while the planar T-shaped (C2v, 2B2) and Y-shaped (C2v, 2Aj ) Mg30 + structures are essentially degenerate. MgO ÷, Mg20 + and Mg30 + have dissociation energies of: MgO ÷, 52.2 kcal/mol (into O + Mg + ); Mg20 +, 93.4 kcal/mol (MgO + Mg ÷ ) ; and Mg30 ÷, 46.8 kcal/mol (Mg20 ÷ + Mg). Our results agree well with the relative intensities of these cations in the time-of-flight mass spectra reported in a recent experimental study.

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