Using Stationary Points on Potential Energy Surfaces to Model Intermolecular Interactions and Retention in Gas Chromatography.

Autor: Knox, J. E., Hratchian, H. P., Trease, N., Struble, J., Schlegel, H. B., Holmes, H. L. S.
Zdroj: Chromatographia; Mar2004, Vol. 59 Issue 5/6, p329-334, 6p
Abstrakt: The utility of electronic structure methods for studying and predicting interactions in gas chromatography is explored using a simplified model of polyethylene glycol with a homologous series of normal alcohols. Relative interaction energies were determined using stabilization energies taken at stationary points on the analyte/stationary phase potential energy surfaces using semi-empirical, ab initio, and density functional theory. Second order Mø øller-Plesset electronic structure method produced good qualitative agreement with experiment, clearly indicating the need for a model that includes weak dispersion forces. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index
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