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- W3036797430 abstract "Abstract 2-methylmalonaldehyde (2-MMA) has two large amplitude strongly coupled vibrations (LAVs), internal rotation of the methyl group and intramolecular proton transfer between two ‘equivalent’ oxygen atoms, which result in splittings of the ground vibrational state. In the present paper a four-dimensional model for 2-methylmalonaldehyde (2-MMA) is discussed where the out-of-plane vibrations are treated together with LAVs. In the standard approach, where a single equilibrium configuration occurs, the out-of-plane vibrations are handled as non-degenerate. In the non-rigid picture both out-of plane vibrations can be treated as a degenerate mode strongly coupled to LAVs. On a basis of this theoretical model, a computer code has been written to compute the vibrational frequencies. The results show that the excited states of out-of-plane vibrations are split into several components belonging to different species of the G12 symmetry group." @default.
- W3036797430 created "2020-06-25" @default.
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- W3036797430 date "2020-11-01" @default.
- W3036797430 modified "2023-10-18" @default.
- W3036797430 title "Multi-dimensional proton tunneling in 2-methylmalonaldehyde" @default.
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- W3036797430 doi "https://doi.org/10.1016/j.molstruc.2020.128733" @default.
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