Intermolecular hyperfine tensor for Xe@O₂. Density and temperature dependence of Xe chemical shifts in oxygen gas

Abstract

For the first time, the intermolecular hyperfine tensor at a ¹²⁹Xe nucleus close to an O₂ molecule has been calculated for various configurations. The quality of this quantum mechanical calculation has been tested against the experimentally measured density and temperature-dependent chemical shifts of ¹²⁹Xe in the limit of zero mole fraction of Xe in O₂ gas.

Acknowledgements

This research was supported by the National Science Foundation (Grant CHE–9979259). DNS thanks the Alberta Ingenuity Fund and the I. W. Killam Fund for post-doctoral fellowships.