| Literature DB >> 26994021 |
Grzegorz Nowiak1, Piotr Skurski1,2, Iwona Anusiewicz3,4.
Abstract
The existence of a series of neutral triatomic metal oxides MON and their corresponding cations MON (+) (M = Be, Mg, Ca; N = Li, Na, K) was postulated and verified theoretically using ab initio methods at the CCSD(T)/6-311+G(3df)//MP2/6-311+G(3df) level of theory. The calculations revealed that the vertical ionization potentials (IPs) of the MON radicals (calculated using the outer-valence Green's function technique (OVGF) with the 6-311+G(3df) basis set) were ca. 2-3 eV smaller than the IPs of the corresponding MO and NO systems or that of the isolated M atom. Population analysis of the neutral triatomic MON molecules and their corresponding MO counterparts indicated that the attachment of an alkali metal atom to any oxide MO (BeO, MgO, CaO) reverses its polarity, which manifests itself as the redirection of the dipole moment vector.Entities:
Keywords: Mixed oxides; Strong reducers; Superalkalis
Year: 2016 PMID: 26994021 DOI: 10.1007/s00894-016-2955-7
Source DB: PubMed Journal: J Mol Model ISSN: 0948-5023 Impact factor: 1.810