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Updated: May 12, 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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验证长距离校正的LC2gau函数对于库普曼斯对核心和价值电离能量的预测,使用各种数据

Kimihiko Hirao1,2, Dae-Hwan Ahn3, Jong-Won Song3

  • 1Fukui Institute for Fundamental Chemistry, Kyoto University, Takano, Nishihiraki-cho 34-4, Sakyo-ku, Kyoto 606-8103, Japan.

The journal of physical chemistry. A
|April 29, 2025
PubMed
概括

新的LC2gau函数通过解决自我相互作用错误来改善对第三周期元素中核心电子结合能量的预测. 优化范围分离参数 (μ) 显著降低了CEBE的平均绝对偏差.

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