氢键系统的跃迁和离域：位置和动量空间的研究
Tunneling and delocalization in hydrogen bonded systems: a study in position and momentum space
摘要：
新的实验和计算研究揭示了氢键系统中的质子动量分布。在这项工作中，我们利用最近发展的路径积分Car-Parrinello分子动力学方法，以研究在高压冰相的动量分布。这些相中的一些表现出对称氢键和量子隧穿。我们发现，对称氢键相具有较窄的动量分布相比，共价键相，在最近的实验结果一致。我们观察到的隧穿特征是在低到中等动量区域的窄分布，具有延伸以匹配共价键合状态的结果的尾部。过渡到隧道行为显示出相似的功能，在最近的实验中观察到的承压水。我们证实了我们的冰模拟与研究的粒子在模型一维双阱势，模仿散装模拟中观察到的一些效果。一维模型中动量分布的温度依赖性允许区分基态和混合态隧穿效应。
英文摘要：
Novel experimental and computational studies have uncovered the proton momentum distribution in hydrogen bonded systems. In this work, we utilize recently developed open path integral Car-Parrinello molecular dynamics methodology in order to study the momentum distribution in phases of high pressure ice. Some of these phases exhibit symmetric hydrogen bonds and quantum tunneling. We find that the symmetric hydrogen bonded phase possesses a narrowed momentum distribution as compared with a covalently bonded phase, in agreement with recent experimental findings. The signatures of tunneling that we observe are a narrowed distribution in the low-to-intermediate momentum region, with a tail that extends to match the result of the covalently bonded state. The transition to tunneling behavior shows similarity to features observed in recent experiments performed on confined water. We corroborate our ice simulations with a study of a particle in a model one-dimensional double well potential that mimics some of the effects observed in bulk simulations. The temperature dependence of the momentum distribution in the one-dimensional model allows for the differentiation between ground state and mixed state tunneling effects.
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