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Updated: Sep 9, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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分子潜在エネルギー表面のための幾何学的データのアルゴリズム設計

Ahyssa R Cruz1, Walter C Ermler1

  • 1Department of Chemistry, The University of Texas at San Antonio, San Antonio, TX 78249, USA.

Algorithms
|August 29, 2025
PubMed
まとめ

MolecGeomは新しい計算ツールで,分子幾何学を体系的に歪めることで,潜在エネルギー表面 (PES) を効率的に生成します. この方法は,様々な化学化合物の分子特性と振動スペクトルを正確に予測するのに役立ちます.

キーワード:
内部移動座標潜在エネルギー表面振動回転分析

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