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Updated: Jun 17, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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基于MP2的复合抽取方案可以预测第一排元素的核电离能,并配集群级准确度

Anton Morgunov1, Henry K Tran1, Oinam Romesh Meitei1

  • 1Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.

The journal of physical chemistry. A
|August 9, 2024
PubMed
概括

精确预测X射线光电子光谱 (XPS) 核心电子结合能 (CEBEs) 是至关重要的. 使用MP2和合集群 (CC) 计算的新复合方法为理论CEBE预测提供了具有成本效益和准确的方法.

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