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Updated: Jul 16, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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精确的潜在能量表面使用原子中心的潜力和最小的高层数据

Mahsa Nazemi Ashani1, Qinan Huang1, A Mackenzie Flowers2

  • 1Department of Chemistry, University of British Columbia, 3247 University Way, Kelowna, British Columbia V1V 1V7, Canada.

The journal of physical chemistry. A
|September 15, 2023
PubMed
概括

本研究介绍了一种具有成本效益的Δ-密度函数理论 (Δ-DFT) 方法,使用原子中心电位 (ACP) 准确建模HONO和HFCO分子的潜在能量表面 (PES) 和振动频率.

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