title: Attaching an alkali metal atom to an alkaline earth metal oxide (BeO, MgO, or CaO) yields a triatomic metal oxide with reduced ionization potential and redirected polarity.
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.
authors.affiliation: Laboratory of Quantum Chemistry, Faculty of Chemistry, University of Gdańsk, Wita Stwosza 63, 80-308, Gdańsk, Poland.
authors.forename: Grzegorz
authors.initials: G
authors.lastname: Nowiak
authors.affiliation: Laboratory of Quantum Chemistry, Faculty of Chemistry, University of Gdańsk, Wita Stwosza 63, 80-308, Gdańsk, Poland.|Department of Technical Physics and Applied Mathematics, Gdańsk University of Technology, Narutowicza 11/12, 80-233, Gdańsk, Poland.
authors.forename: Piotr
authors.initials: P
authors.lastname: Skurski
authors.affiliation: Laboratory of Quantum Chemistry, Faculty of Chemistry, University of Gdańsk, Wita Stwosza 63, 80-308, Gdańsk, Poland. iwona.anusiewicz@ug.edu.pl.|Department of Technical Physics and Applied Mathematics, Gdańsk University of Technology, Narutowicza 11/12, 80-233, Gdańsk, Poland. iwona.anusiewicz@ug.edu.pl.
authors.forename: Iwona
authors.initials: I
authors.lastname: Anusiewicz
keywords: Mixed oxides; Strong reducers; Superalkalis