Abstract
Lagrangian solution to the coupled oscillators enables mapping of the asymmetric, short-range potentials pertaining to the O:H–O bond. Both oxygen atoms in the O:H–O bond shift initially from their equilibrium (without coulomb coupling) outwardly with respect to the coordination origin (H), lengthening the O–O distance by Coulomb repulsion. Both oxygen atoms then move toward right along the O:H–O bond by different amounts upon being compressed and cooled, toward length symmetrization. The vdW potential V L(r) for the O:H non-covalent bond reaches a valley at −0.25 eV and the lowest exchange V H(r) for the H–O polar covalent bond values at −3.97 eV under compression.
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Sun, C.Q. (2014). H-Bond Asymmetric Local Potentials. In: Relaxation of the Chemical Bond. Springer Series in Chemical Physics, vol 108. Springer, Singapore. https://doi.org/10.1007/978-981-4585-21-7_37
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DOI: https://doi.org/10.1007/978-981-4585-21-7_37
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