Delocalized Currents without a Ring of Bonded Atoms: Strong Delocalized Electron Currents Induced by Magnetic Fields in Noncyclic Molecules

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• 作者：Stefano Pelloni ; Guglielmo Monaco ; Paolo Della Porta ; Riccardo Zanasi ; Paolo Lazzeretti
• 刊名：Journal of Physical Chemistry A
• 出版年：2014
• 出版时间：May 8, 2014
• 年：2014
• 卷：118
• 期：18
• 页码：3367-3375
• 全文大小：477K
• 年卷期：v.118,no.18(May 8, 2014)
• ISSN：1520-5215

文摘

Some noncyclic small molecules, electrically neutral or charged, sustain interatomic electronic currents in the presence of a stationary, spatially uniform magnetic field. The existence of fairly large delocalized electron flow is demonstrated in H₂O, BH₃, NH₃, CH₄, CH₃鈥揅H₃, H₃O⁺, CH₃⁺, and NH₄⁺, by plots of quantum mechanical current density. Convincing quantitative evidence is arrived at by current strengths, defined via a flux integral of the ab initio current density. Application of a simple ring current model shows that the delocalized current strengths account for the out-of-plane component of the magnetic shielding tensor along the symmetry axis. A definition of delocalized electron current as a current flowing along a closed loop containing three or more atoms is discussed.