Journal
PHYSICAL REVIEW LETTERS
Volume 105, Issue 1, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.105.017802
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Funding
- Department of Energy [DE-FG02-05ER46201, DE-AC02-05CH11231]
- NSF [CHE-0956500]
- U.S. Department of Energy (DOE) [DE-FG02-05ER46201] Funding Source: U.S. Department of Energy (DOE)
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0956500] Funding Source: National Science Foundation
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The x-ray absorption spectra of water and ice are calculated with a many-body approach for electron-hole excitations. The experimental features, including the effects of temperature change in the liquid, are reproduced from configurations generated by ab initio molecular dynamics. The spectral difference between the solid and the liquid is due to two major short-range order effects. One, due to breaking of hydrogen bonds, enhances the pre-edge intensity in the liquid. The other, due to a nonbonded molecular fraction in the first coordination shell, affects the main spectral edge in the conversion of ice to water. This effect may not involve hydrogen bond breaking as shown by experiment in high-density amorphous ice.
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