A theoretical investigation on the systems C2H5O+ and C2H5S+

Hans Lischka, Hans Joachim Köhler

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Abstract

Ab initio SCF and CEPA PNO calculations and semi-empirical MINDO/3 and MNDO calculations have been performed for several structures of the systems C2H5O+ and C2H5S+. Stability differences and proton affinities of oxirane and thiirane have been computed and compared with experiment.

Original languageEnglish
Pages (from-to)326-331
Number of pages6
JournalChemical Physics Letters
Volume63
Issue number2
DOIs
StatePublished - May 15 1979

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