Roles of quantum nuclei and inhomogeneous screening in the x-ray absorption spectra of water and ice

被引：51
作者：
Kong, Lingzhu [1 ]
Wu, Xifan [2 ]
Car, Roberto [1 ,3 ]
机构：
[1] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA
[2] Temple Univ, Dept Phys, Philadelphia, PA 19122 USA
[3] Princeton Univ, Dept Phys, Princeton, NJ 08544 USA
来源：
PHYSICAL REVIEW B | 2012年 / 86卷 / 13期
基金：
美国国家科学基金会;
关键词：
INELASTIC NEUTRON-SCATTERING; DENSITY-FUNCTIONAL THEORY; LIQUID WATER; MOLECULAR-DYNAMICS; SEMICONDUCTORS;
D O I：
10.1103/PhysRevB.86.134203
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We calculate the x-ray absorption spectra of liquid water under ambient conditions and of hexagonal ice close to melting, using a static GW approach that includes approximately inhomogeneous screening effects. Quantum dynamics of the nuclei is taken into account by averaging the absorption cross section over molecular configurations generated by path integral simulations. We find that the inclusion of quantum disorder is essential to bring the calculated spectra in close agreement with experiment. In particular, the intensity of the pre-edge feature, a spectral signature of broken and distorted hydrogen bonds, is accurately reproduced, in water and ice, only when quantum nuclei are considered. The effect of the inhomogeneous screening is less important but non-negligible, particularly in ice.
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页数：5
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