Temperature-Independent Nuclear Quantum Effects on the Structure of Water

Kim, Kyung Hwan; Pathak, Harshad; Spah, Alexander; Perakis, Fivos; Mariedahl, Daniel; Sellberg, Jonas A.; Katayama, Tetsuo; Harada, Yoshihisa; Ogasawara, Hirohito; Pettersson, Lars G. M.; Nilsson, Anders

doi:10.1103/physrevlett.119.075502

Title: Temperature-Independent Nuclear Quantum Effects on the Structure of Water

Journal Article · Mon Aug 14 00:00:00 EDT 2017 · Physical Review Letters

DOI:https://doi.org/10.1103/physrevlett.119.075502· OSTI ID:1390302

Kim, Kyung Hwan ^[1]; Pathak, Harshad ^[1]; Spah, Alexander ^[1]; Perakis, Fivos ^[1]; Mariedahl, Daniel ^[1]; Sellberg, Jonas A. ^[2]; Katayama, Tetsuo ^[3]; Harada, Yoshihisa ^[4]; Ogasawara, Hirohito ^[5]; Pettersson, Lars G. M. ^[1]; Nilsson, Anders ^[1]

Stockholm Univ., Stockholm (Sweden)
KTH Royal Institute of Technology, Stockholm (Sweden)
Japan Synchrotron Radiation Research Institute, Hyogo (Japan)
The Univ. of Tokyo, Chiba (Japan)
SLAC National Accelerator Lab., Menlo Park, CA (United States)

Nuclear quantum effects (NQEs) have a significant influence on the hydrogen bonds in water and aqueous solutions and have thus been the topic of extensive studies. However, the microscopic origin and the corresponding temperature dependence of NQEs have been elusive and still remain the subject of ongoing discussion. Previous x-ray scattering investigations indicate that NQEs on the structure of water exhibit significant temperature dependence. Here, by performing wide-angle x-ray scattering of H₂O and D₂O droplets at temperatures from 275 K down to 240 K, we determine the temperature dependence of NQEs on the structure of water down to the deeply supercooled regime. The data reveal that the magnitude of NQEs on the structure of water is temperature independent, as the structure factor of D₂O is similar to H₂O if the temperature is shifted by a constant 5 K, valid from ambient conditions to the deeply supercooled regime. Analysis of the accelerated growth of tetrahedral structures in supercooled H₂O and D₂O also shows similar behavior with a clear 5 K shift. The results indicate a constant compensation between NQEs delocalizing the proton in the librational motion away from the bond and in the OH stretch vibrational modes along the bond. In conclusion, this is consistent with the fact that only the vibrational ground state is populated at ambient and supercooled conditions.

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Research Organization:: SLAC National Accelerator Lab., Menlo Park, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-76SF00515; 667205; 2013-8823; 2016B8055

OSTI ID:: 1390302

Journal Information:: Physical Review Letters, Vol. 119, Issue 7; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 21 works

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