Incisive Probing of Intermolecular Interactions in Molecular Crystals: Core Level Spectroscopy Combined with Density Functional Theory

The α-form of crystalline para-aminobenzoic acid (PABA) has been examined as a model system for demonstrating how the core level spectroscopies X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine-structure (NEXAFS) can be combined with CASTEP density functional theory (DFT) to...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The journal of physical chemistry. B 2014-10, Vol.118 (42), p.12121-12129
Hauptverfasser:	Stevens, Joanna S, Seabourne, Che R, Jaye, Cherno, Fischer, Daniel A, Scott, Andrew J, Schroeder, Sven L. M
Format:	Artikel
Sprache:	eng
Schlagworte:	Bonding Carboxylic acids Crystal structure Crystals Density functional theory Mathematical models Spectra X-rays
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!