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Updated: Jul 2, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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通过ab initio复合和密度函数方法来测量潜在能量表面和动态特性

Prajay Patel1,2, Joseph Chung1, Max Aksel Bowman1

  • 1Department of Chemistry, Michigan State University, East Lansing, Michigan, USA.

Journal of computational chemistry
|February 20, 2024
PubMed
概括

本研究将密度函数理论 (DFT) 和ccCA方法用于计算分子振动频率进行比较. 多层次的DFT:ccCA方法准确地预测了无频率,超过了缩放式波方法.

关键词:
在 DFT 方面,它是最重要的.这就是VCIPSI-PT2.这是VSCF的VSCF.一个和的和声.在CCCA中,它是CCCA.这是一个复合材料.哈尔尼克 - 哈尔尼克 - 哈尔尼克 - 哈尔尼克潜在的表面能量 表面能量这种振动的频率是振动的频率.

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