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Updated: Jun 9, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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比较合集群和复合量子化学方法,用于计算激进传播反应的激活能量和反应度

Timothy B Huber1, Ralph A Wheeler1

  • 1Department of Chemistry and Biochemistry, Northern Illinois University, 1425 W Lincoln Hwy, Dekalb, Illinois 60115, USA. thuber4@niu.edu.

Physical chemistry chemical physics : PCCP
|October 28, 2024
PubMed
概括

这项研究验证了DLPNO-CCSD的准确性,用于计算自由基聚合过程中的激活能量和反应度. 该方法实现了化学精度,为聚合物科学提供了可靠的数据.

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