Ab initio molecular orbital calculations on oxiranylidene and ethynol
作者： O.P. Strausz , R.K. Gosavi , H.E. Gunning
DOI: 10.1016/0009-2614(78)85273-7
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摘要: Abstract Ab initio double zeta quality SCF MO calculations were carried out on the total energies of lowest singlet states oxiranylidene and ethynol with full geometrical optimization. The energy paths barriers for isomerization to ketene formylmethylene also computed. results complement earlier studies isometric C 2 H O species are discussed in that context.
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