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Updated: Jan 15, 2026

Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
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Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene

Published on: August 22, 2017

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电场诱导的不连续性的发生和影响,来自局部化的对-自然-轨道方法的相关能量

Jose P Madriaga1, T Daniel Crawford1

  • 1Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States.

The journal of physical chemistry. A
|October 16, 2025
PubMed
概括

电场效应的局部对-自然-轨道合集群单双 (LPNO-CCSD) 计算中的不连续性可能会导致预测分子性质的重大错误. 这些错误被数值分化方法放大,影响着极化性和超极化性预测.

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