NMR shielding constants in group 15 trifluorides Academic Article uri icon

abstract

  • By combining large basis and complete basis set (CBS) extrapolations of the coupled-cluster equilibrium geometry results with rovibrational and relativistic corrections, we demonstrate that it is possible to achieve near-quantitative accuracy for the NMR shielding constants in three group 15 trifluorides – NF3, PF3 and AsF3.

authors

publication date

  • 2018