A Potential Function for Intermolecular Interaction in the Acetonitrile Dimer Constructed from ab Initio Data

Following preliminary calculations that revealed the need to consider electron correlation and to avoid the basis set superposition error, MP2/6-311+G* calculations were carried out in order to determine the energy of intermolecular interaction for 336 configurations of dimeric acetonitrile, to whic...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 1997-10, Vol.101 (44), p.8327-8334
Hauptverfasser:	Cabaleiro-Lago, Enrique M, Ríos, Miguel A
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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