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Yoshizawa T, Zou W, Cremer D. Calculations of atomic magnetic nuclear shielding constants based on the two-component normalized elimination of the small component method. J Chem Phys. 2017;146(13):134109doi: 10.1063/1.4979499.
Yoshizawa, T., Zou, W., & Cremer, D. (2017). Calculations of atomic magnetic nuclear shielding constants based on the two-component normalized elimination of the small component method. The Journal of chemical physics, 146(13), 134109. https://doi.org/10.1063/1.4979499
Yoshizawa, Terutaka, et al. "Calculations of atomic magnetic nuclear shielding constants based on the two-component normalized elimination of the small component method." The Journal of chemical physics vol. 146,13 (2017): 134109. doi: https://doi.org/10.1063/1.4979499
Yoshizawa T, Zou W, Cremer D. Calculations of atomic magnetic nuclear shielding constants based on the two-component normalized elimination of the small component method. J Chem Phys. 2017 Apr 07;146(13):134109. doi: 10.1063/1.4979499. PMID: 28390341.
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J Chem Phys. 2017 Apr 07;146(13):134109. doi: 10.1063/1.4979499.

Calculations of atomic magnetic nuclear shielding constants based on the two-component normalized elimination of the small component method.

The Journal of chemical physics

Terutaka Yoshizawa, Wenli Zou, Dieter Cremer

Affiliations

  1. Computational and Theoretical Chemistry Group (CATCO), Department of Chemistry, Southern Methodist University, 3215 Daniel Ave, Dallas, Texas 75275-0314, USA.

PMID: 28390341 DOI: 10.1063/1.4979499

Abstract

A new method for calculating nuclear magnetic resonance shielding constants of relativistic atoms based on the two-component (2c), spin-orbit coupling including Dirac-exact NESC (Normalized Elimination of the Small Component) approach is developed where each term of the diamagnetic and paramagnetic contribution to the isotropic shielding constant σ

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