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Updated: Jun 24, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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用多分辨率分析对频率依赖的极化性进行基准对比对应一致的基准集

Adrian Hurtado1, Hideo Sekino2, Robert J Harrison2

  • 1Department of Materials Science and Chemical Engineering, Stony Brook University, Stony Brook, New York 11794-2275, United States.

Journal of chemical theory and computation
|June 6, 2024
PubMed
概括

这项研究引入了一种新的计算方法,用于计算分子中依赖频率的极化性. 这种方法确保了高精度,并揭示了系统的趋势,为改进的理论化学预测铺平了道路.

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In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
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