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The Xe shielding surfaces for Xe interacting with linear molecules and spherical tops
Devin N Sears1, Cynthia J Jameson
1Department of Chemistry, M/C-111, University of Illinois at Chicago, 60607-7061, USA.
The Journal of Chemical Physics
|July 21, 2004
Summary
This study refines intermolecular shielding calculations for xenon (Xe) gas mixtures. Accurate ab initio shielding surfaces and potentials were developed for Xe with CO2, N2, CO, CH4, and CF4, improving molecular dynamics simulations.
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Spectroscopy
Background:
- Nuclear magnetic resonance (NMR) spectroscopy of xenon-129 (129Xe) in gas mixtures probes intermolecular interactions.
- Accurate theoretical models are needed to interpret 129Xe NMR chemical shifts.
Purpose of the Study:
- To test and refine ab initio calculations of intermolecular shielding surfaces for xenon (Xe) interacting with various molecules.
- To improve potential functions for Xe-N2, Xe-CO, and Xe-CF4 systems.
Main Methods:
- Calculated electron correlation contributions to Xe shielding surfaces for Xe-CO2, Xe-N2, Xe-CO, Xe-CH4, and Xe-CF4.
- Compared theoretical calculations with experimental temperature-dependent density coefficients of Xe chemical shift at infinite dilution.
Main Results:
- Refined site-site potential functions for Xe-N2, Xe-CO, and Xe-CF4, particularly for atom-Xe distances between 3.5-6 Å.
- Developed atom-atom shielding surfaces and potential parameters.
Conclusions:
- The developed shielding surfaces and potentials can be used for molecular dynamics simulations of Xe chemical shifts in liquid solvents.
- This work enhances the understanding of Xe shielding in various chemical environments.