A relativistic calculation of nuclear magnetic shielding tensor including two-electron spin-orbit interactions is performed. In order to reduce the computational load in evaluating the two-electron relativistic integrals, the charge density is approximated by a linear combination of the squares of s -type spatial basis functions. Including the two-electron spin-orbit interaction effect is found to improve the calculation results.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry