Vibrational spectroscopy by means of first-principles molecular dynamics simulations,Wiley Interdisciplinary Reviews: Computational Molecular Science

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Vibrational spectroscopy by means of first-principles molecular dynamics simulations
Wiley Interdisciplinary Reviews: Computational Molecular Science ( IF 16.8 ) Pub Date : 2022-03-01 , DOI: 10.1002/wcms.1605
Edward Ditler ₁ , Sandra Luber ₁

Affiliation

Vibrational spectroscopy is one of the most important experimental techniques for the characterization of molecules and materials. Spectroscopic signatures retrieved in experiments are not always easy to explain in terms of the structure and dynamics of the studied samples. Computational studies are a crucial tool for helping to understand and predict experimental results. Molecular dynamics simulations have emerged as an attractive method for the simulation of vibrational spectra because they explicitly treat the vibrational motion present in the compound under study, in particular in large and condensed systems, subject to complex intramolecular and intermolecular interactions. In this context, first-principles molecular dynamics (FPMD) has been proven to provide an accurate realistic description of many compounds. This review article summarizes the field of vibrational spectroscopy by means of FPDM and highlights recent advances made such as the simulation of Infrared, vibrational circular dichroism, Raman, Raman optical activity, sum frequency generation, and nonlinear spectroscopies.

中文翻译：

通过第一性原理分子动力学模拟的振动光谱

振动光谱是表征分子和材料的最重要的实验技术之一。在实验中检索到的光谱特征并不总是容易根据所研究样品的结构和动力学来解释。计算研究是帮助理解和预测实验结果的重要工具。分子动力学模拟已成为模拟振动光谱的一种有吸引力的方法，因为它们明确地处理了所研究化合物中存在的振动运动，特别是在大型和凝聚系统中，受到复杂的分子内和分子间相互作用的影响。在这种情况下，第一性原理分子动力学 (FPMD) 已被证明可以提供对许多化合物的准确、真实的描述。

更新日期：2022-03-01

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