Bridging electron and nuclear motions in chemical reactions through electrostatic forces from reactive orbitals

Abstract This study presents a physics-based framework for understanding chemical reactions, highlighting the critical role of the occupied reactive orbital, the most stabilized occupied orbital during a reaction, in guiding atomic nuclei via electrostatic forces. These forces, termed reactive-orbit...

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Bibliographic Details
Main Authors: Takao Tsuneda, Tetsuya Taketsugu
Format: Article
Language:English
Published: Nature Portfolio 2025-05-01
Series:Communications Chemistry
Online Access:https://doi.org/10.1038/s42004-025-01556-5
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