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
Recommended Citation
Knox, J. E., Hratchian, H. P., Trease, N., Struble, J., Schlegel, H. B., & Holmes, H. L. S. (2004). Using stationary points on potential energy surfaces to model intermolecular interactions and retention in gas chromatography. Chromatographia, 59(5–6), 329–334. doi:10.1365/s10337-003-0161-0