β Scribed by P. Lazzeretti; R. Zanasi
No coin nor oath required. For personal study only.
Coupled HartreeβFock perturbation theory has been applied to compute the nuclear magnetic shielding tensors for ^17^O, ^14^N, and ^13^C in the molecules of water, ammonia, and methane with four wave functions of increasing accuracy, expanded over basis sets of Gaussian functions. The agreement with the experimental data available for ammonia and methane is very good. Quantities necessary to evaluate the shilding for an arbitrary gauge are also given. The degree of gaugeβinvariance of the calculated properties is nt satisfactory in the ammonia, while better results are found for water.
π SIMILAR VOLUMES
On the basis of the four-current density functional formalism. a method to calculate chemical shifts is developed, allowing the use of Xa wavefunctions in computations of magnetic properties of molecules First results of calculated nuclear magnetrc shielding constants and diamagnetic susceptibilitie