Conformational analysis of primary ethylene ozonide by gradient and multiconfigurational scf calculations
作者： Peter Ruoff , Jan Almlöf , Svem Sæbø
DOI: 10.1016/0009-2614(80)80338-1
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摘要: Abstract Four conformers of ethylene primary ozonide have been studied by ab initio gradient and MC SCF calculations, using gaussian-type basis functions. The results indicate that the are not as close in energy suggested from single-determinant calculations. oxygen-oxygen carbon-oxygen half-chair structures much lower than carbon-carbon half-chair.
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