Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 141, Issue 10, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4894287
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Funding
- Terman fellowship
- Hellman Faculty Scholar Fund fellowship
- Alfred P. Sloan Research Fellowship
- Stanford University
- Stanford Center for Molecular Analysis and Design
- National Science Foundation (NSF) [ACI-1053575, TG-CHE140013]
- Swiss National Supercomputing Centre [s466]
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Isotope substitution is extensively used to investigate the microscopic behavior of hydrogen bonded systems such as liquid water. The changes in structure and stability of these systems upon isotope substitution arise entirely from the quantum mechanical nature of the nuclei. Here, we provide a fully ab initio determination of the isotope exchange free energy and fractionation ratio of hydrogen and deuterium in water treating exactly nuclear quantum effects and explicitly modeling the quantum nature of the electrons. This allows us to assess how quantum effects in water manifest as isotope effects, and unravel how the interplay between electronic exchange and correlation and nuclear quantum fluctuations determine the structure of the hydrogen bond in water. (c) 2014 AIP Publishing LLC.
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