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Updated: Jan 17, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

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降低成本的双组件相对论运动方程合集群方法用于电离潜力

Somesh Chamoli1, Malaya K Nayak2,3, Achintya Kumar Dutta1,4

  • 1Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India.

Journal of chemical theory and computation
|September 15, 2025
PubMed
概括

我们开发了一种高效的计算方法来计算电离潜力 (IP) 使用相对论运动方程合集群 (IP-EOM-CC) 理论. 这种方法准确地预测了重元素分子的电离能,经实验数据验证.

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