Theoretical investigations of the chemical bonding in MM'O-2 clusters (M, M' = Be, Mg, Ca).

0507047 - ÚCHP 2020 RIV CZ eng J - Journal Article
Ponec, Robert - Cooper, D.L.
Theoretical investigations of the chemical bonding in MM'O-2 clusters (M, M' = Be, Mg, Ca).
Journal of Molecular Modeling. Roč. 24, č. 9 (2018), č. článku 226. ISSN 1610-2940. E-ISSN 0948-5023.
[International Conference on Systems and Processes in Physics, Chemistry and Biology (ICSPPCB) in honor of Pratim K. Chattaraj on his Sixtieth Birthday. Silchar, 01.03.2018-03.03.2018]
Institutional support: RVO:67985858
Keywords : domain-averaged Fermi hole analysis * localized natural orbitals * multicenter bond indices
OECD category: Physical chemistry
Impact factor: 1.335, year: 2018
Method of publishing: Limited access

Motivated by the known stability of the somewhat unusual Be2O2 rhombus, which features a short Be-Be distance but no direct metal-metal bonding, we investigate the nature of the bonding interactions in the analogous clusters MM'O-2 (M, M' = Be, Mg, Ca). CCSD/cc-pVTZ and CCSD(T)/cc-pVQZ calculations, amongst others, are used to determine optimized geometries and the dissociation energies for splitting the MM'O-2 clusters into metal oxide monomers. The primary tools used to investigate the chemical bonding are the analysis of domain-averaged Fermi holes, including the generation of localized natural orbitals, and the calculation of appropriate two- and three-center bond indices. Insights emerging from these various analyses concur with earlier studies of M2O2 rhombic clusters in that direct metal-metal bonding was not observed in the MM'O-2 rings whereas weak three-center (3c) bonding was detected in the MOM' moieties. In general terms, these mixed MM'O-2 clusters exhibit features that are intermediate between those of M2O2 and M'O-2(2), and the differences between the M and M' atoms appear to have little impact on the overall degree of 3c MOM' bonding.
Permanent Link: http://hdl.handle.net/11104/0298141