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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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使用精确的冷密度嵌入与外部正交度计算分子极化性

Gaohe Hu1, Pengchong Liu1, Lasse Jensen1

  • 1Department of Chemistry, The Pennsylvania State University, 104 Benkovic Building, University Park, Pennsylvania 16802, United States.

Journal of chemical theory and computation
|August 6, 2024
PubMed
概括

精确的冷密度嵌入与外部正交 (FDE-EO) 允许对重叠系统进行准确的偏振计算. 这种方法重现了超分子结果,但子系统的极化性显示了非独特的分区,取决于初始极化.

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A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
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