Computational study Uranium trioxide

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the calculated geometry of molecular uranium trioxide has c2v symmetry.


calculations predict point group of molecular uo3 c2v, axial bond length of 1.75 Å, equatorial bond length of 1.83 Å , angle of 161° between axial oxygens. more symmetrical d3h species saddle point, 49 kj/mol above c2v minimum. authors invoke second-order jahn–teller effect explanation.








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