Abstract
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 Mo oller-Plesset electronic structure method produced good qualitative agreement with experiment, clearly indicating the need for a model that includes weak dispersion forces.
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