A potential energy model for siliceous zeolites based in part on fits to infrared (IR) spectra has been developed by extending the MZHB potential [Sahoo and Nair, J. Comput. Chem.2015, 36, 1562–1567]. This potential is tested in terms of its ability to model seven silica polymorphs (α-quartz, α-cristobalite, and five siliceous zeolites: zeolite Y, sodalite, silicalite-1, zeolite A, and chabazite). We observe that this potential performs similarly to the MZHB potential in predicting silica polymorphs’ geometrical observables and bulk moduli but in general reproduces silica polymorphs’ IR spectra better. A sensitivity analysis shows significant sensitivity of the lattice parameter to the atomic partial charges, indicating a possible target for the parameterization of the atomic partial charges for crystalline materials.

中文翻译：

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模拟硅质沸石适应二氧化硅多晶型物红外光谱的潜力

通过扩展MZHB势，已开发出部分基于对红外（IR）光谱拟合的硅质沸石势能模型[Sahoo and Nair，J. Comput。化学 2015年，36，1562–1567]。根据对七种二氧化硅多晶型物（α-石英，α-方石英和五种硅质沸石：Y型沸石，方钠石，silicalite-1，沸石A和菱沸石）建模的能力测试了这种潜力。我们观察到，在预测二氧化硅多晶型物的几何可观察物和体积模量时，该电势与MZHB势能相似，但通常可以更好地重现二氧化硅多晶型物的IR光谱。敏感性分析表明，晶格参数对原子部分电荷具有显着的敏感性，这表明为晶体材料的原子部分电荷进行参数化的可能目标。