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• W2026608200 abstract "Structures and energies of several isomers of the C2H7+ cation have been calculated using the parametrized B3LYP HF/DFT method. The B3LYP/6–31G∗∗ geometries of the individual isomers are of at least the same quality as the MP2/6–31G∗∗ results. The zero-point-energy corrected relative stabilities of the individual C2H7+ isomers are in excellent agreement with the much more costly MP4SDTQ/6–31G∗∗ MO calculations. A structure with a linear CHC skeleton and a CC distance of about 2.5 Å was found to be a higher order saddle point on the PES resulting from curve crossing between the reactant and product channels CH3+ + CH4; this finding is of importance in interpreting the experimental results on the hydride ion transfer between CH3+ and CH4. The calculations are also consistent with the earlier experimental results on the formation of the products C2H5+ + H2." @default.
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• W2026608200 date "1997-11-01" @default.
• W2026608200 modified "2023-10-16" @default.
• W2026608200 title "A DFT/HF study of the potential energy surface of protonated ethane C2H7+" @default.
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• W2026608200 doi "https://doi.org/10.1016/s0168-1176(97)00110-9" @default.
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