Temperature dependence of isotopic quantum effects in water

R. T. Hart; C. J. Benmore; J. Neuefeind; S. Kohara; B. Tomberli; P. A. Egelstaff

doi:10.1103/PhysRevLett.94.047801

Temperature dependence of isotopic quantum effects in water

R. T. Hart, C. J. Benmore, J. Neuefeind, S. Kohara, B. Tomberli, P. A. Egelstaff

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Abstract

The technique of high energy x-ray diffraction has been used to measure the temperature variation of hydrogen versus deuterium isotopic quantum effects on the structure of water. The magnitude of the effect is found to be inversely proportional to the temperature, varying by a factor of 2.5 over the range 6 to 45 °C. In addition, the H₂ ¹⁶O versus H ₂¹⁸Oeffect has been measured at 26 °C and the structural difference shown to be restricted to the nearest neighbor molecular interactions. The results are compared to recent simulations and previously measured isochoric temperature differentials; additionally, implications for H/D substitution experiments are considered.

Original language	English
Article number	047801
Journal	Physical Review Letters
Volume	94
Issue number	4
DOIs	https://doi.org/10.1103/PhysRevLett.94.047801
State	Published - Feb 4 2005
Externally published	Yes

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10.1103/PhysRevLett.94.047801

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AU - Benmore, C. J.

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AU - Kohara, S.

AU - Tomberli, B.

AU - Egelstaff, P. A.

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AB - The technique of high energy x-ray diffraction has been used to measure the temperature variation of hydrogen versus deuterium isotopic quantum effects on the structure of water. The magnitude of the effect is found to be inversely proportional to the temperature, varying by a factor of 2.5 over the range 6 to 45 °C. In addition, the H2 16O versus H 218Oeffect has been measured at 26 °C and the structural difference shown to be restricted to the nearest neighbor molecular interactions. The results are compared to recent simulations and previously measured isochoric temperature differentials; additionally, implications for H/D substitution experiments are considered.

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Temperature dependence of isotopic quantum effects in water

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