X-Ray Absorption Spectra of Water from First Principles Calculations
- Lawrence Livermore National Laboratory, L-415, Post Office Box 808, Livermore, California 94551 (United States)
We present a series of ab initio calculations of the x-ray absorption cross section (XAS) of ice and liquid water at ambient conditions. Our results show that all available experimental data and theoretical results are consistent with the standard model of the liquid as comprising molecules with approximately four hydrogen bonds. Our simulations of ice XAS including the lowest lying excitonic state are in excellent agreement with experiment and those of a quasitetrahedral model of water are in reasonable agreement with recent measurements. Hence we propose that the standard, quasitetrahedral model of water, although approximate, represents a reasonably accurate description of the local structure of the liquid.
- OSTI ID:
- 20777263
- Journal Information:
- Physical Review Letters, Vol. 96, Issue 21; Other Information: DOI: 10.1103/PhysRevLett.96.215502; (c) 2006 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 0031-9007
- Country of Publication:
- United States
- Language:
- English
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