Ab initio infrared absorption study of the hydrogen-bond symmetrization in ice
Ab initio infrared absorption study of the hydrogen-bond symmetrization in ice
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DOI：
10.1103/physrevlett.81.1235
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发表时间：
1998-08-10
影响因子：
8.6
通讯作者：
Parrinello, M
中科院分区：
文献类型：
--
作者：
Bernasconi, M;Silvestrelli, PL;Parrinello, M
通过Car-Parrinello分子动力学模拟和Berry相公式计算电子极化，从第一性原理计算了高压下冰在分子相VIII和分子相VII以及对称相X的红外光谱。理论光谱与实验数据很好地吻合，使我们建立了冰的三个不同阶段的红外光谱与底层结构之间的明确对应关系。[s0031 - 9007(98) 06844 - 6]。
We computed from first principles the infrared spectrum of ice at high pressure in the molecular phases VIII and VII and in the symmetric phase X by performing Car-Parrinello molecular dynamics simulations and evaluating the electronic polarization by means of the Berry phase formulation. The theoretical spectra are in good agreement with the experimental data and let us establish an unambiguous correspondence between the infrared spectrum and the underlying structure of the three different phases of ice. [S0031-9007(98)06844-6].