Communication: Physical origins of ionization potential shifts in mixed carboxylic acids and water complexes

The ionization potential (IP) of the aromatic alpha hydroxy carboxylic acid, 9-hydroxy-9-fluorene carboxylic acid (9HFCA), is shifted by complexation with hydrogen bonding ligands such as water and formic acid. Generalized Kohn-Sham energy decomposition analysis decomposes the intermolecular binding...

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Veröffentlicht in:	The Journal of chemical physics 2016-08, Vol.145 (5), p.051101-051101
Hauptverfasser:	Gu, Quanli, Tang, Zhen, Su, Peifeng, Wu, Wei, Yang, Zhijun, Trindle, Carl O., Knee, Joseph L.
Format:	Artikel
Sprache:	eng
Schlagworte:	Carboxylic acids Cations Decomposition Dimers Energy Formic acid Hydrogen bonding Hydrogen bonds Ionization potentials Physics Polarization Zero point energy
Online-Zugang:	Volltext
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