冰中的动量分布、振动动力学和平均力势
Momentum distribution, vibrational dynamics and the potential of mean force in ice
摘要：
通过分析由路径积分和声子计算得到的动量分布，我们发现六边形冰中的质子经历了各向异性的准谐波有效势，具有三个不同的反映分子取向的主频。由于各向异性的重要性，不能从现有的实验分布，涉及球面平均提取的环境的非谐特征。需要完整的方向分布，我们给出了这个量的理论预测，可以在未来的实验中验证。在准谐波背景下，质子的基态动力学的非谐性是实质性的，并具有量子起源，这一发现影响了几个光谱的解释。
英文摘要：
By analyzing the momentum distribution obtained from path integral and phonon calculations we find that the protons in hexagonal ice experience an anisotropic quasi-harmonic effective potential with three distinct principal frequencies that reflect molecular orientation. Due to the importance of anisotropy, anharmonic features of the environment cannot be extracted from existing experimental distributions that involve the spherical average. The full directional distribution is required, and we give a theoretical prediction for this quantity that could be verified in future experiments. Within the quasi-harmonic context, anharmonicity in the ground state dynamics of the proton is substantial and has quantal origin, a finding that impacts the interpretation of several spectroscopies.
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