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• W2134787710 abstract "Proton bound oxygen molecules form clusters, which are characterized by a symmetric O2H+O2 core and a second shell orthogonal to this core, with a possible capacity of up to five ligands. These clusters have been studied using density functional and Møller–Plesset (MP2) second-order perturbation theories. The effect of dynamic correlation on the structures has been further studied on smaller clusters using a complete active space self-consistent field followed by multiconfigurational MP2 calculations. Calculations were performed for complexes resulting from coupling of interacting species to the highest possible spin momentum. The results show that the consecutive attachment of O2 molecules stabilizes one of the two O–H+ bonds of the core with the simultaneous destabilization of the other. As the cluster grows the structure of the complexes changes from a symmetric OH+O core to a significantly asymmetric O2H+O2(O2)5 cation with the OH+O bridge displaying the geometry of the conventional hydrogen bond. The nature of interactions and the bonding properties have been studied using a hybrid variational–peturbational scheme, natural bond orbital and atoms in molecule techniques. The hydrogen bonding in the complexes is of covalent nature and is only weakly influenced by the unpaired electrons of oxygen." @default.
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• W2134787710 date "2006-07-10" @default.
• W2134787710 modified "2023-10-17" @default.
• W2134787710 title "Proton bound open shell systems – theoretical studies on O₂H⁺(O₂)_n(<b>n</b> = 1–6) complexes" @default.
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• W2134787710 doi "https://doi.org/10.1080/00268970600654876" @default.
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