Theoretical studies of structure, stability, and chemical bonding on oxohydride OM{sub 4}H{sub 6} complexes
- Lomonsov Institute of Fine Chemical Technology, Vernadskogo, Moscow (Russian Federation)
- Moscow Aviation Institute, Volokolamskoe, Moscow (Russian Federation)
The results of ab initio RHF/3-21G, RHF/6-31G*, and MP2/6-31G**//HF/6-31G* calculations for 10 possible configurations of OM{sub 4}H{sub 6} molecules (MO{center_dot}3MH{sub 2}, M = Be, Mg) are reported. Five isomers of OBe{sub 4}H{sub 6} and three isomers of OMg{sub 4}H{sub 6} have been found within and energy range of {approximately} 15 kcal mol{sup -1}. The {open_quotes}lanternlike{close_quotes} C{sub 3v} structure is the most favorable one for both complexes. Both molecules OM{sub 4}H{sub 6} are stable to decomposition through all of the studied pathways. Chemical bonding in the OM{sub k} polyhedra containing two-, three-, and four-coordinated oxygen atoms is discussed. 15 refs., 1 fig., 6 tab.
- OSTI ID:
- 232113
- Report Number(s):
- CONF-9406151--
- Journal Information:
- International Journal of Quantum Chemistry, Journal Name: International Journal of Quantum Chemistry Journal Issue: 4 Vol. 57; ISSN IJQCB2; ISSN 0020-7608
- Country of Publication:
- United States
- Language:
- English
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