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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Prediction of the near-IR spectra of ices by ab initio molecular dynamics
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Prediction of the near-IR spectra of ices by ab initio molecular dynamics

机译：AB Initio分子动力学预测ICE的近红外光谱

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摘要

A method to predict the near-infrared spectra of amorphous solids by means of ab initio molecular dynamics is presented. These solids can simulate molecular ices. To test the method, mixtures of methane, water and nitrogen are generated as amorphous samples of various concentrations. The full theoretical treatment includes as a first step, the optimization of their geometrical structure for a range of densities, after which, the most stable systems are taken as initial structures for molecular dynamics, performed at 200 K in trajectories of 4 ps duration with a 0.2 fs time step. All the dynamics are carried out using the first principles method, solving the quantum problem for the electrons using density-functional theory (DFT), and integrating the DFT forces, following the Born-Oppenheimer dynamics. After the dynamics, near-IR spectra are predicted by the Fourier transform of the macroscopic polarization autocorrelation function. The calculated spectra are compared with the experimental spectra of ice mixtures of CH4 and H2O recorded in our laboratory, and with some spectra recorded by the New Horizons mission on Pluto.
机译：介绍了通过AB Initio分子动力学预测无定形固体近红外光谱的方法。这些固体可以模拟分子夹。为了测试该方法，产生甲烷，水和氮的混合物作为各种浓度的无定形样品产生。完整的理论处理包括作为第一步，它们的几何结构对一系列密度进行了优化，之后，最稳定的系统被作为分子动力学的初始结构，在4 ps持续时间的轨迹中以200 k进行。 0.2 FS时间步。所有动态都是使用第一个原理方法进行的，使用密度 - 功能理论（DFT）来解决电子问题的量子问题，并在出生的oppenheimer动态之后整合DFT力。在动力学之后，通过宏观偏振自相关函数的傅里叶变换预测近红外光谱。将计算出的光谱与在我们实验室中记录的CH4和H2O的冰混合物的实验光谱进行比较，并通过冥王星的新地平线任务记录的一些光谱。

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