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- W2032083512 abstract "Abstract RHF-SCF 3-21G calculations are reported for the 1 Σ g + , 1,3 B 2 , 1,3 Bu , 1,3 A 2 and 1,3 A u states of HCCH and the 1 A 1 and 1,3 A ″ states of the classical C 2 H 3 + : the equilibrium electronic structure is qualitatively described in terms of Lewis/Resonance illustrations. The calculated proton affinities suggest that 1 A u and 3 A u are of greatly enhanced basicity relative to 1 Σ g + . Critical comparison is made with available theoretical and experimental results." @default.
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- W2032083512 date "1988-05-01" @default.
- W2032083512 modified "2023-09-27" @default.
- W2032083512 title "A theoretical overview of adiabatic proton transfer to HCCH in the 1Σg+ ground and 1,3Au excited states" @default.
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- W2032083512 doi "https://doi.org/10.1016/0166-1280(88)87032-5" @default.
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