Two cross sections of the energy hypersurface for the ethylene oxide molecule, one involving a ring distortion, the other rotation about the C-C bond, have been studied by the semi-empirical and non-empirical SCF molecular orbital methods. The results indicate a ring distorted equilibrium geometry for the excited states of the molecule and implicate the lowest triplet state as an intermediate in the C2H4+ O(3P)→ ethylene oxide reaction. The results of the various types of calculations are compared.
- Ethylene oxide
- Low-lying singlet and triplet states of ∼
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