Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer:  Sandwich, T-Shaped, and Parallel-Displaced Configurations

State-of-the-art electronic structure theory has been applied to generate potential energy curves for the sandwich, T-shaped, and parallel-displaced configurations of the simplest prototype of aromatic π−π interactions, the benzene dimer. Results were obtained using second-order Møller−Plesset pertu...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2004-11, Vol.108 (46), p.10200-10207
Hauptverfasser:	Sinnokrot, Mutasem Omar, Sherrill, C. David
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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