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- W3147542014 abstract "Abstract The migration of hydrogen in C2H. and C2H−, and their stable minima in C2v symmetry are investigated using ab initio molecular orbital theory at the HF/6-31 + G∗, CI and MCSCF level. For the C2H− ion, the hydrogen-migration experiences two equivalent transition states 1A' (CS) and a metastable state 1A, (C2v). One transition state 2B2 (C2v) is experienced for C2H.. The activation energies and rate constants for the migration reactions are estimated. For C2H., an electronic state 2A1 (C2v) lower in energy at the MCSCF level than the transition state 2B2 (C2v) is found to be a stable minimum on the Hartree-Fock potential energy surface." @default.
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- W3147542014 date "1993-10-01" @default.
- W3147542014 modified "2023-09-24" @default.
- W3147542014 title "A theoretical study of the migration of hydrogen in molecule C2H and molecular ion C2H−" @default.
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- W3147542014 doi "https://doi.org/10.1016/0166-1280(93)87044-e" @default.
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