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>Theoretical analysis of equilibrium geometries and barriers of rotation in molecules H2X2, with X=O, S, Se, and Te
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Theoretical analysis of equilibrium geometries and barriers of rotation in molecules H2X2, with X=O, S, Se, and Te
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机译：Theoretical analysis of equilibrium geometries and barriers of rotation in molecules H2X2, with X=O, S, Se, and Te
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 lsquo;lsquo;superexchangersquo;rsquo; (indirect exchange) in solids with paramagnetic cations. A diamagnetic center in the superexchange model is formed by two spinhyphen;paired electrons in an lsquo;lsquo;effectiversquo;rsquo; 1sSlater orbital determined from the valencehyphen;shell diamagnetic susceptibility of the X atom. The model is conceptually related to the sohyphen;called lsquo;lsquo;throughhyphen;spacersquo;rsquo; (i.e., direct) and lsquo;lsquo;throughhyphen;bondrsquo;rsquo; (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 (cisandtrans), in particular with respect to the possible influence of lonehyphen;pair orbitals. The results of the model are found to be comparable to those of largehyphen;scaleab initiocalculations.
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