Spin-rotation and NMR shielding constants in XF molecules (X = B, Al, Ga, In, and Tl).

Abstract

Accurate spin-rotation and absolute shielding constants in a series of XF molecules (X = (11)B, (27)Al, (69)Ga, (115)In, and (205)Tl) determined using high-level ab initio coupled-cluster and four-component relativistic density-functional theory (DFT) calculations are presented. The accuracy of the results is established by comparing the relativistically and vibrationally corrected calculated values with available experimental data; for spin-rotation and shielding constants for which no experimental data exist, we provide new and reliable values. For both properties, our results can be considered as reference values against which more approximate quantum-chemical methods can be benchmarked.