Mixed quantum/classical approach to OH-stretch inelastic incoherent neutron scattering spectroscopy for ambient and supercooled liquid water and ice Ih
- Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706 (United States)
OH-stretch inelastic incoherent neutron scattering (IINS) has been measured to determine the vibrational density of states (VDOS) in the OH-stretch region for liquid water, supercooled water, and ice Ih, providing complementary information to IR and Raman spectroscopies about hydrogen bonding in these phases. In this work, we extend the combined electronic-structure/molecular-dynamics (ES/MD) method, originally developed by Skinner and co-workers to simulate OH-stretch IR and Raman spectra, to the calculation of IINS spectra with small k values. The agreement between theory and experiment in the limit k → 0 is reasonable, further validating the reliability of the ES/MD method in simulating OH-stretch spectroscopy in condensed phases. The connections and differences between IINS and IR spectra are analyzed to illustrate the advantages of IINS over IR in estimating the OH-stretch VDOS.
- OSTI ID:
- 22490870
- Journal Information:
- Journal of Chemical Physics, Vol. 143, Issue 1; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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