利用聚类和片段校正平面波密度泛函理论预测晶体固体中的 35-Cl 电场梯度张量

IF 1.8 3区 化学 Q4 CHEMISTRY, PHYSICAL Solid state nuclear magnetic resonance Pub Date : 2024-08-08 DOI:10.1016/j.ssnmr.2024.101949
Daniel Capistran , James K. Harper , Joshua D. Hartman
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摘要

事实证明,平面波校正方法可以有效地对晶体系统中的核磁共振(NMR)参数进行精确建模。最近的工作将平面波校正计算的应用扩展到了第二行之外,利用对投影增强波(PAW)密度泛函理论(DFT)的简单分子校正,预测了 35Cl 的 EFG 张量参数。在此,我们利用基于片段和团簇的计算以及可极化连续体 (PCM) 方法扩展了这项工作,进一步提高了经平面波校正的 35Cl EFG 张量计算的准确性。由含氯分子晶体和氯化结晶盐的 105 个单独的 35Cl EFG 张量主成分组成的测试集的基准数据显示,使用 PBE0 混合密度函数的片段校正平面波计算与传统的平面波计算相比,预测 EFG 张量成分的精度提高了 30%。我们比较了不同几何优化方法和密度函数对 35Cl EFG 张量参数预测精度的影响。我们介绍了四种光谱赋值情况,以证明提高 35Cl EFG 张量参数预测精度的实用性。
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Predicting 35-Cl electric field gradient tensors in crystalline solids using cluster and fragment-corrected planewave density functional theory

Planewave-corrected methods have proven effective for accurately modeling nuclear magnetic resonance (NMR) parameters in crystalline systems. Recent work extended the application of planewave-corrected calculations beyond the second row, predicting EFG tensor parameters for 35Cl using a simple molecular correction to projector augmented-wave (PAW) density functional theory (DFT). Here we extend this work using fragment and cluster-based calculations coupled with polarizable continuum (PCM) methods to improve further the accuracy of planewave-corrected 35Cl EFG tensor calculations. Benchmark data from a test set comprised of 105 individual 35Cl EFG tensor principal components for chlorine-containing molecular crystals and crystalline chloride salts shows fragment-corrected planewave calculations using the PBE0 hybrid density functional improve the accuracy of predicted EFG tensor components by 30 % relative to traditional planewave calculations. We compare the influence of different geometry optimization methods and density functionals on the accuracy of predicted 35Cl EFG tensor parameters. Four cases of spectral assignment are presented to demonstrate the utility of improving the accuracy of predicted 35Cl EFG tensor parameters.

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来源期刊
CiteScore
5.30
自引率
9.40%
发文量
42
审稿时长
72 days
期刊介绍: The journal Solid State Nuclear Magnetic Resonance publishes original manuscripts of high scientific quality dealing with all experimental and theoretical aspects of solid state NMR. This includes advances in instrumentation, development of new experimental techniques and methodology, new theoretical insights, new data processing and simulation methods, and original applications of established or novel methods to scientific problems.
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