Relativistic calculation of nuclear magnetic shielding tensor including two-electron spin-orbit interactions

Abstract

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.© 2006 American Institute of Physics.