Magnetic shielding constants, nuclear

Gauss, J., Stanton, J. F., 1996, Perturbative Treatment of Triple Excitations in Coupled Cluster Calculations of Nuclear Magnetic Shielding Constants , J. Chem. Phys., 104, 2574. 

Theoretical bases of continuum models including their mathematical formulation and numerical implementation have already been discussed in the previous chapter of this book. We have therefore restricted our review to the environment effects on the NMR observables, without going into the theory of continuum models. This contribution is divided into five sections. After the Introduction, the definitions of the NMR parameters are recalled in the second section. The third section is focused on methodological aspects of the calculation of the NMR parameters in continuum models. The fourth section reviews calculations of the solvent effects on the nuclear magnetic shielding constants and spin-spin coupling constants by means of continuum models, and the final section presents a survey on the perspectives of this field. 

J. Kongsted, C.B. Nielsen, K.V. Mikkelsen, O. Christiansen, K. Ruud, Nuclear magnetic shielding constants of liquid water Insights from hybrid quantum mechanics/molecular mechanics models, J. Chem. Phys. 126 (2007) 034510. 

Jensen, F. Basis Set convergence of nuclear magnetic shielding constants calculated by density functional methods, J. Chem. Theory Comput. 2008, 4, 719-727. 

The nuclear magnetic shielding constant tris the sum of the diamagnetic term, tz , and the paramagnetic term, o-p" ,... 

Table 15. Diamagnetic and paramagnetic contributions, (r and to the germanium nuclear magnetic shielding constants (rand their analyses into core and valence MO contributions (in ppm)... 

A. Ligabue, S. P. A. Sauer, P. Lazzeretti, Gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach. 11. Density-functional and coupled cluster theory, J. Chem. Phys. 126 (2007) 154111. 

A. Benchmark Calculations and Absolute Nuclear Magnetic Shielding Constants... 

Comparison of Calculated C, and Isotropic Nuclear Magnetic Shielding Constants (in ppm) Obtained at HF-SCF, MP2, and LMP2 Levels Using the GIAO Ansatz Together with a qz2p Basis ... 

Comparison of Computed and Experimental Nuclear Magnetic Shielding Constants (in ppm) of Ozone... 

Figure 6.10. Flowchart for the derivation of nuclear magnetic shielding constants from experimental spin-rotation constants.

Calculated Rovibrational Contributions, Temperature Corrections, and Nuclear Magnetic Shielding Constants at 300 K [<7(300 K)] in Comparison with Corresponding Shielding Constants Derived from Experimental Spin-Rotation Constants" ... 

---