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Updated: Jan 8, 2026

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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复杂能量二阶近似合集群方法用于电子共振.

Cansu Utku1, Garrette Pauley Paran1, Thomas-C Jagau1

  • 1Department of Chemistry, KU Leuven, Belgium.

The Journal of chemical physics
|December 23, 2025
PubMed
概括

这项研究引入了一种新的计算方法,即复杂能量RI-CC2,用于准确计算分子中的电子共振. 与现有技术相比,该方法与临时离子的实验数据有了更好的一致性.

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