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J Chem Phys. 2013 May 14;138(18):184307. doi: 10.1063/1.4803655.

Temperature dependence on the structure of Zundel cation and its isotopomers.

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Quantum Chemistry Division, Graduate School of Science, Yokohama-city University, Seto 22-2, Yokohama 236-0027, Japan.


Temperature dependence on the structural fluctuations of Zundel cation, H5O2(+), and its isotopomers, D5O2(+) and T5O2(+), have been studied using path integral molecular dynamics simulations in which nuclear quantum effect is fully taken into account. It has been found that the fluctuations of hydrogen-oxygen and oxygen-oxygen distances, which are relevant to the hydrogen bonded structure, grow drastically as the temperature increases within the range of investigation between 100 K and 900 K. The fluctuation with respect to the position of non-bonded hydrogen also increases substantially as the temperature increases. The temperature dependence on the fluctuation is greater for D5O2(+) or T5O2(+) than that of H5O2(+), since the zero-point effect of the former is less than the latter.

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