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Updated: Sep 10, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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适应对称性的扰动理论 (SAPT) 的水平. 没有. 互动能量组件的融合

Jeffrey B Schriber1, Austin M Wallace1, Daniel L Cheney2

  • 1Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.

The Journal of chemical physics
|August 27, 2025
PubMed
概括

对称调整扰动理论 (SAPT) 提供了精确的分子间能量计算. 这项研究推了特定的SAPT水平,以进行具有成本效益和精确的范德瓦尔斯相互作用分析.

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