Relativistic calculation of nuclear magnetic shielding tensor including two-electron spin-orbit interactions.
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.
Ootani
Y
Y
Kitami Institute of Technology, 165 Koencho, Kitami 090-8507, Japan.
Yamaguti
H
H
Maeda
H
H
Fukui
H
H