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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Modified corrections for london forces in solid-state density functional theory calculations of structure and lattice dynamics of molecular crystals
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Modified corrections for london forces in solid-state density functional theory calculations of structure and lattice dynamics of molecular crystals

机译：固态密度泛函理论计算分子晶体的结构和晶格动力学时伦敦力的修正修正

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摘要

Dispersion forces are critical for defining the crystal structures and vibrational potentials of molecular crystals. It is, therefore, important to include corrections for these forces in periodic density functional theory (DFT) calculations of lattice vibrational frequencies. In this study, DFT was augmented with a correction term for London-type dispersion forces in the simulations of the structures and terahertz (THz) vibrational spectra of the dispersion-bound solids naphthalene and durene. The parameters of the correction term were modified to best reproduce the experimental crystal structures and THz spectra. It was found that the accurate reproduction of the lattice dimensions by adjusting the magnitude of the applied dispersion forces resulted in the highest-quality fit of the calculated vibrational modes with the observed THz absorptions. The method presented for the modification of the dispersion corrections provides a practical approach to accurately simulating the THz spectra of molecular crystals, accounting for inherent systematic errors imposed by computational and experimental factors.
机译：色散力对于定义分子晶体的晶体结构和振动势至关重要。因此，重要的是在晶格振动频率的周期性密度泛函理论（DFT）计算中包括对这些力的校正。在这项研究中，DFT在模拟弥散结合的固体萘和丁二烯的结构和太赫兹（THz）振动光谱时，增加了伦敦型弥散力的修正项。修改了校正项的参数，以最好地重现实验晶体结构和太赫兹光谱。已经发现，通过调节所施加的分散力的大小来精确地再现晶格尺寸，可以使所计算的振动模式与观测到的THz吸收达到最高质量的拟合。提出的用于修正色散校正的方法提供了一种实用的方法，可以准确地模拟分子晶体的THz光谱，并考虑到计算和实验因素带来的固有系统误差。

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