The Journal of Chemical Physics -- 14 June 2006

J. Chem. Phys. 124, 224106 (2006) (7 pages)

Relativistic calculation of nuclear magnetic shielding using normalized elimination of the small component K. Kudo, H. Maeda, T. Kawakubo, Y. Ootani, M. Funaki, and H. Fukui

Abstract: The normalized elimination of the small component (NESC) theory, recently proposed by Filatov and Cremer [J. Chem. Phys. 122, 064104 (2005)], is extended to include magnetic interactions and applied to the calculation of the nuclear magnetic shielding in HX (X=F,Cl,Br,I) systems. The NESC calculations are performed at the levels of the zeroth-order regular approximation (ZORA) and the second-order regular approximation (SORA). The calculations show that the NESC-ZORA results are very close to the NESC-SORA results, except for the shielding of the I nucleus. Both the NESC-ZORA and NESC-SORA calculations yield very similar results to the previously reported values obtained using the relativistic infinite-order two-component coupled Hartree-Fock method. The difference between NESC-ZORA and NESC-SORA results is significant for the shieldings of iodine. ©2006 American Institute of Physics