doi:10.1365/s10337-003-0161-0">
 

Title

Using stationary points on potential energy surfaces to model intermolecular interactions and retention in gas chromatography

Document Type

Article

Publication Date

2004

Department/School

Chemistry

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

Link to Published Version

doi:10.1365/s10337-003-0161-0