Abstract
Proposed metastable cyclic conformations of N 2O + and O 3, have been examined by INDO and ab initio calculations. INDO is found to exaggerate the stability of possible cyclic species. In ab initio calculations a multi-dimensional energy surface must be explored. With a [5, 3] basis SCF calculations yield a trivariate local minimum for cyclic O 3. However, for N 2O, N 2O + and O 2+ 3, starting from cyclic “bonded” structures, paths involving asymmetric deformations run downhill in energy to a diatomic molecule and a separated atom. A paradox concerning the removal of an electron from an antibonding orbital in a cyclic molecule is resolved.
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