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Updated: Jul 10, 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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在大型系统和周期系统中分散相互作用的聚合在分子中的局部相关性方法

Wei Li1, Yuqi Wang1, Zhigang Ni2

  • 1Key Laboratory of Mesoscopic Chemistry of Ministry of Education, New Cornerstone Science Laboratory, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, People's Republic of China.

Accounts of chemical research
|November 22, 2023
PubMed
概括

分子中的集群 (CIM) 方法可以为大型系统进行准确的电子相关性计算. 该方法通过使用局部化分子轨道,将后哈特里-福克 (后HF) 方法扩展到复杂的化学系统,包括凝缩相.

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