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• W2068860108 abstract "The potential energy surface of the endothermic reaction Rh+ + CH4 → + H2 is calculated using high-accuracy quantum chemical methods. The results agree with recent results from ion beam mass spectrometry, indicating that there is no barrier in excess of the endothermicity of the H2 elimination reaction. All structures on the potential surface are optimized at the density functional theory level, using the empirically parametrized hybrid functional B3LYP. Relative energies are calculated both at the B3LYP level, using large basis sets, and at the parametrized configuration interaction (PCI-80 (MCPF)) level." @default.
• W2068860108 created "2016-06-24" @default.
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• W2068860108 date "1998-08-22" @default.
• W2068860108 modified "2023-09-27" @default.
• W2068860108 title "Methane Activation by Naked Rh⁺ Atoms. A Theoretical Study" @default.
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• W2068860108 doi "https://doi.org/10.1021/jp981291p" @default.
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