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Updated: Sep 10, 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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シンメトリに適応した混乱理論 (SAPT) のレベル. II について 相互作用エネルギー構成要素の収束

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
まとめ

シンメトリ・アダプテッド・ Perturbation 理論 (SAPT) は,分子間エネルギーの正確な計算を提供します. この研究では,費用対効果の高い,正確なヴァン・デル・ワールズ相互作用の分析のために,特定のSAPTレベルを推奨しています.

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