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• W1643126758 abstract "We present a series of ab-initio calculations of spectroscopic properties of liquid water at ambient conditions. Our results show that all available theoretical and experimental evidence is consistent with the standard model of the liquid as comprising molecules with approximately four hydrogen bonds. In particular, this model cannot be discounted on the basis of comparisons between measured and computed x-ray absorption spectra (XAS), as recently suggested. Our simulations of ice XAS including the lowest lying excitonic state are in excellent agreement with experiment and those of the TIP4P model of water are in reasonable agreement with recent measurements. Hence we propose that the standard, quasi-tetrahedral model of water, although approximate, represents a reasonably accurate description of the local structure of the liquid. ments have compared the XAS of bulk ice, the ice surface and water and concluded that the liquid contains sig- nificantly more broken hydrogen-bonds than previously thought. The spectra are qualitatively consistent with independent experiments, 10,11 however, their interpreta- tion remains controversial. In conjunction with DFT cal- culations of the XAS, the experimental results have led to the proposal of a new structural model in which each molecule is strongly hydrogen-bonded to only two oth- ers. These conclusions have major implications for the physics and chemistry of liquid water. In this work, we report on first principles DFT sim- ulations of the XAS of ice and liquid water at ambient pressures. Our approach can reliably predict the near K edge stucture of oxygen in crystalline ice. Given the very good agreement between theory and experiment found in the case of ice, we used the same approach to simulate the XAS of the liquid as described by the TIP4P classical potential; 4 this potential yields a local structure consis- tent with the standard model. Our results are in reason- able agreement with experimental XAS. Further analysis of molecular species of the liquid with broken hydrogen- bonds shows that their spectral signature is qualitatively different from the average XAS of the liquid; hence in- creasing the proportion of these species would yield spec- tra which are significantly different from the measured ones. We also discuss previous theoretical approaches to simulate the XAS of water, 9,12 and we show that our re- sults and those present in the literature are all consistent with a quasi-tetrahedral model of the local structure of the liquid. The x-ray absorption cross section is calculated to first order using Fermi's golden rule:" @default.
• W1643126758 created "2016-06-24" @default.
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• W1643126758 date "2008-01-01" @default.
• W1643126758 modified "2023-09-27" @default.
• W1643126758 title "Standard model for liquid water withstands x-ray probe" @default.
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