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运动合集群方法的方程表现,用于计算电子激发的开分子的无和振动频率

Rebecca A Firth1, Ryan C Fortenberry1

  • 1Department of Chemistry & Biochemistry, University of Mississippi, University, Mississippi 38677, United States.

The journal of physical chemistry. A
|November 24, 2025
PubMed
概括

基于运动方程 (EOM) 的合集群 (CC) 方法可以准确预测分子振动频率. 这些计算化学技术,利用四极力场 (QFFs),实现高精度的地面和兴奋电子状态.

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