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O:H–O Bond Asymmetrical Potentials

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The Attribute of Water

Part of the book series: Springer Series in Chemical Physics ((CHEMICAL,volume 113))

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Abstract

Lagrangian solution of oscillator dynamics transforms the observed H–O bond and O:H nonbond lengths and their characteristic phonon frequencies (d x, ω x) into their respective force constants and cohesive energies (k x, E x), which results in mapping of the potential paths for the O:H–O bond cooperative relaxation under stimulus. Results show that molecular undercoordination not only reduces its size (d H) with enhanced H–O energy from the bulk value of 3.97 to 5.10 eV for a H2O monomer but also enlarges their separation (d L) with O:H energy reduction from 95 to 35 meV for a dimer. The H–O energy gain raises the melting point of water skin from the bulk value 273 to 310 K, and the O:H energy loss lowers the freezing temperature of a 1.4 nm sized droplet from the bulk value 258 to 202 K. However, compression does the opposite to molecular undercoordination on bond relaxation but the same on polarization.

• O:H–O bond persists in all phases irrespective of crystal geometry or structural fluctuation.

• O:H–O approximates an asymmetrical oscillator pair coupled by O–O Coulomb repulsion.

• Lagrangian solution transforms the segmental length and vibration frequency into the respective force constant and cohesive energy, which maps the potential paths of the O:H–O bond at relaxation.

• One can calibrate the O:H–O bond segmental length, vibration frequency, cohesive energy, and the mass density of water ice with any one of them as a known input.

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Authors and Affiliations

  1. School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore, Singapore

    Chang Q. Sun

  2. Xiangtan University, Changsha, China

    Yi Sun

  3. China Jiliang University, Hangzhou, China

    Yi Sun

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  1. Chang Q. Sun
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Sun, C.Q., Sun, Y. (2016). O:H–O Bond Asymmetrical Potentials. In: The Attribute of Water. Springer Series in Chemical Physics, vol 113. Springer, Singapore. https://doi.org/10.1007/978-981-10-0180-2_5

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  • DOI: https://doi.org/10.1007/978-981-10-0180-2_5

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