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Updated: Jun 23, 2025

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化学价值的占用-虚拟轨道与应用在能量分解分析中的电荷转移

Hengyuan Shen1, Martin Head-Gordon1

  • 1Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States.

The journal of physical chemistry. A
|June 20, 2024
PubMed
概括

我们引入化学价值 (OVOCV) 的占用虚拟轨道来分析化学键. 与化学价值 (NOCV) 的自然轨道相比,OVOCV提供了一种更清晰的方法来识别电荷转移 (CT) 的捐助轨道和接受轨道.

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