Sappl Marion, Szabadi András, Honegger Philipp, König Franziska, Steinhauser Othmar, Schröder Christian
Department of Computational Biological Chemistry, Faculty of Chemistry, University of Vienna, Währingerstr. 17, 1090 Vienna, Austria.
Vienna Doctoral School in Chemistry (DoSChem), University of Vienna, Währingerstr. 42, 1090 Vienna, Austria.
Molecules. 2025 Jul 11;30(14):2941. doi: 10.3390/molecules30142941.
We present a detailed examination of the absorption coefficients in the THz region for different water models using different types of potentials: the non-polarizable SPC/E, the Drude-polarizable SWM4-NDP and OPC3-pol, IPOL-0.13 and the multipole AMOEBA14 water. The primary focus is on understanding the interplay between permanent and induced dipole moments and their influence on the THz spectrum. Although the induced dipoles strongly contribute to the peak at 200 cm, merely increasing the induced dipole moments does not improve the agreement with experiments. We aim to investigate the behavior of the intensity at 200 cm depending on the water model. Furthermore, we dissect the THz spectra of the water models into distinct contributions to gain more insight into the inter- and intramolecular interactions. Intermolecular interactions significantly contribute to the low-frequency peak, while the peak observed at 600 cm can be adequately attributed to intramolecular dipole-dipole interactions.
我们使用不同类型的势对不同水模型在太赫兹（THz）区域的吸收系数进行了详细研究：非极化的SPC/E、德鲁德极化的SWM4-NDP和OPC3-pol、IPOL-0.13以及多极AMOEBA14水模型。主要重点是理解永久偶极矩和诱导偶极矩之间的相互作用及其对太赫兹光谱的影响。尽管诱导偶极矩对200厘米处的峰值有很大贡献，但仅仅增加诱导偶极矩并不能改善与实验的吻合度。我们旨在研究200厘米处强度随水模型的变化行为。此外，我们将水模型的太赫兹光谱分解为不同的贡献，以更深入地了解分子间和分子内的相互作用。分子间相互作用对低频峰值有显著贡献，而在600厘米处观察到的峰值可充分归因于分子内偶极-偶极相互作用。
