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Prediction and characterization of magnesium fluoride dimers and their non-classical hydrogen complexes

✍ Scribed by E.D. Simandiras; C.A. Nicolaides

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 567 KB
Volume: 223
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00452-8

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✦ Synopsis

Following a previously published model for the binding of Hz with non-transition metal compounds, magnesium fluoride dimers (Mg*F,) and their non-classical Hz complexes have been studied using ab initio SCF, MP2 and selective MP3 and MP4SD calculations. The two stable forms of&F,, DZb and Ca, are shown to form such complexes, the latter being bound by more than 5 kcal/mol calculated at the MP3 and MP4 levels of theory. Geometries, harmonic vibrational frequencies and infrared intensities are calculated for the dimers and the complexes.

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