Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

Simple, yet predictive bonding models are essential achievements of chemistry. In the solid state, in particular, they often appear in the form of visual bonding indicators. Because the latter require the crystal orbitals to be constructed from local basis sets, the application of the most popular d...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2011-06, Vol.115 (21), p.5461-5466
Hauptverfasser:	Deringer, Volker L, Tchougréeff, Andrei L, Dronskowski, Richard
Format:	Artikel
Sprache:	eng
Schlagworte:	A: Molecular Structure, Quantum Chemistry, General Theory
Online-Zugang:	Volltext
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