Molecular collective dynamics in solid para-hydrogen and ortho-deuterium: The Parrinello–Rahman-type path integral centroid molecular dynamics approach
Molecular collective dynamics in solid para-hydrogen and ortho-deuterium: The Parrinello–Rahman-type path integral centroid molecular dynamics approach
复制标题
固体仲氢和正氘中的分子集体动力学：Parrinello-Rahman 型路径积分质心分子动力学方法
DOI：
10.1063/1.1578474
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发表时间：
2003
期刊：
影响因子：
--
通讯作者：
K. Kinugawa
中科院分区：
文献类型：
--
作者：
Hiroaki Saito;H. Nagao;K. Nishikawa;K. Kinugawa
采用路径积分质心分子动力学（CMD）方法，分别在零压、5.4 K和5.0 K条件下，研究了固态六方密相仲氢（p-H2）和正氘（o-D2）中氢/氘分子的单粒子和集体动力学行为.为此，我们新统一了标准CMD方法与Parrinello-Rahman-Nose-Hoover-chain型等温等压技术。计算了两种晶体的声子态密度和动力学结构因子，观察了两种晶体的声子色散关系。对于固体p-H2，固体p-H2的声子能量的高能边缘>13 meV，并且计算的声子能量显著高于Nielsen先前在能量>9 meV的中子散射实验中观察到的声子能量。目前的结果和迄今为止报道的数据之间的关系进行了讨论，以解决悬而未决的争议，在固体p-H2的声子能量。关于OTH...
The single-particle and collective dynamics of hydrogen/deuterium molecules in solid hcp para-hydrogen (p-H2) and ortho-deuterium (o-D2) has been investigated by using the path integral centroid molecular dynamics (CMD) simulations at zero-pressure and 5.4 and 5.0 K, respectively. For this purpose, we have newly unified the standard CMD method with the Parrinello–Rahman–Nose–Hoover-chain-type isothermal–isobaric technique. The phonon density of states have been obtained and the dynamic structure factors have been calculated to observe the phonon dispersion relations of both crystals. For solid p-H2, the high energy edge of the phonon energies of solid p-H2 is >13 meV, and the calculated phonon energies are significantly higher than those observed in Nielsen’s previous neutron scattering experiments in the energy region >9 meV. The relationship between the present results and the data reported so far is discussed to resolve the outstanding controversy regarding the phonon energies in solid p-H2. On the oth...