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- W2058534306 abstract "A model analysis is presented of equilibrium geometries and rotational barriers in molecules of composition H2X2, with X=O, S, Se, and Te, applying exchange perturbation theory. The basis of the model is an assumed analogy with the phenomenon of ‘‘superexchange’’ (indirect exchange) in solids with paramagnetic cations. A diamagnetic center in the superexchange model is formed by two spin‐paired electrons in an ‘‘effective’’ 1s Slater orbital determined from the valence‐shell diamagnetic susceptibility of the X atom. The model is conceptually related to the so‐called ‘‘through‐space’’ (i.e., direct) and ‘‘through‐bond’’ (i.e., indirect) interactions, of recent interest in organic chemistry. A survey of the literature is given concerning alternative interpretations of equilibrium geometries and barriers (cis and trans), in particular with respect to the possible influence of lone‐pair orbitals. The results of the model are found to be comparable to those of large‐scale ab initio calculations." @default.
- W2058534306 created "2016-06-24" @default.
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- W2058534306 date "1985-04-01" @default.
- W2058534306 modified "2023-10-16" @default.
- W2058534306 title "Theoretical analysis of equilibrium geometries and barriers of rotation in molecules H<sub>2</sub>X<sub>2</sub>, with X=O, S, Se, and Te" @default.
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- W2058534306 doi "https://doi.org/10.1063/1.448231" @default.
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