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Quantum effects on the structure and energy of a protonated linear chain of hydrogen-bonded water molecules

✍ Scribed by Régis Pomès; Benoît Roux

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
646 KB
Volume
234
Category
Article
ISSN
0009-2614

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✦ Synopsis

Computer simulations of a protonated, linear cluster of four hydrogen-bonded water molecules, (O4H9) +, are reported. The potential energy surface governing the motion of the nuclei was described with the polarization model of Stillinger and co-workers. The quantization of all the hydrogen nuclei was treated with the discretized Feynman path integral formalism. Results indicate that quantum dispersion has a significant influence on the conformational fluctuations of the system at 300 K. Configurations in which the energy profile of the central proton along the transfer coordinate possesses a single-or double-well character occur spontaneously due to thermal fluctuations.

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