In this article we report the study of liquid pentylammonium nitrate with Wide Angle X-Ray scattering and AIMD simulations. Static and dynamical features were characterized by comparing the experimental X-ray pattern with ab initio molecular dynamics simulation trajectories. From the analysis, we were able to focus our attention on the nature and time duration of the hydrogen bond network established between cation and anion. Such H-bond interactions occur around 2.8 Å, last about 1.55 ps and lead to the loss of degeneracy of the asymmetric stretching normal mode of the anion, with a splitting of about 84 cm^-1.

中文翻译：

---

液体戊基硝酸铵的X射线和计算研究

在本文中，我们报告了利用广角X射线散射和AIMD模拟对液态硝酸戊戊铵的研究。通过比较实验X射线图和从头算分子动力学模拟轨迹来表征静态和动态特征。通过分析，我们能够将注意力集中在阳离子和阴离子之间建立的氢键网络的性质和持续时间。这种氢键相互作用发生在2.8Å附近，持续约1.55 ps，并导致阴离子的不对称拉伸正态模式的简并性损失，分裂约为84 cm ^-1。