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Updated: Jul 17, 2025

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基于总和轨道密度的分子分析揭示了远程相互作用区域

Masatoshi Hasebe1, Takuro Tsutsumi2,3, Tetsuya Taketsugu2,4

  • 1Graduate School of Chemical Sciences and Engineering, Hokkaido University, Sapporo, Japan.

Journal of computational chemistry
|September 2, 2023
PubMed
概括

密度函数理论 (DFT) 中的远程校正 (LC) 准确地重现了对电子密度的合集群单双 (CCSD) 效应. 光电离的截面证实了LC的存在.

关键词:
密度函数理论密度函数理论长距离的纠正是长距离的纠正.轨道密度分析分析功能性的质量测试功能性的质量测试.总密度分析 总密度分析

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