Identifying the most energetic electrons in a molecule: The highest occupied molecular orbital and the average local ionization energy
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DOI: 10.1016/j.comptc.2021.113192
Abstract: Abstract The site of the greatest electronic density of the highest-occupied molecular orbital (HOMO) is often taken to be the location of the most energetic electrons in a molecule, and thus the most likely site… read more here.
Keywords: energetic electrons; ionization energy; local ionization; average local ... See more keywords