The structure of F2O2: Theoretical predictions and comparisons with F2 and F2O |
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| Authors: | Reinhart Ahlrichs Peter R. Taylor |
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| Affiliation: | Lehrstuhl für Theoretische Chemie der Universität Karlsruhe, D-7500 Karlsruhe 1, FRG |
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| Abstract: | High-quality correlated wavefunctions are generated for the molecules F2, F2O and F2O2 and used to predict equilibrium structures. F2 and F2O serve as standards for the F2O2 calculation, which predicts a geometry much closer to experiment than previous theoretical studies. The very complicated correlation effects in these systems are discussed, but no simple explanation for the curious structure of F2O2 can be deduced. |
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