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Updated: Jun 15, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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分因数四倍和一个预测器的更高层次的相关性在热化学

James H Thorpe1, Zachary W Windom2, Rodney J Bartlett2

  • 1Department of Chemistry, Southern Methodist University, Dallas, Texas 75275, United States.

The journal of physical chemistry. A
|August 28, 2024
PubMed
概括

这项研究为合集群理论引入了具有成本效益的四倍校正,改善了反应能量预测. 一个新的缩放性扰动估计器准确地近似结合后集群单双和三倍 (CCSD(T)) 贡献,计算成本最小.

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