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Updated: Sep 19, 2025

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NCI轨道分解和与局部相关性方案的关键比较

Xaiza Aniban1, Maxime Ferrer2, M Merced Montero-Campillo3

  • 1Institut für Physikalische Chemie, Tammannstrasse 6, Göttingen 37077, Germany. rmata@gwdg.de.

Physical chemistry chemical physics : PCCP
|June 6, 2025
PubMed
概括

本研究介绍了轨道分解方法 (o-NCI,o-DID) 来分析非共价相互作用 (NCIs). 结果显示,遥远的轨道相互作用显著影响分散力,挑战了传统的解释.

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