Relativistic theory for calculating nuclear magnetic shielding constants is presented and applied to the proton shielding constant of hydrogen halides HX (X = F, C1, Br, I). The spin-free relativistic (SFR) Hamiltonian is due to the no-pair theory of Sucher and Hess and is dealt with, together with
Relativistic study of nuclear magnetic shielding constants: mercury dihalides
β Scribed by H. Nakatsuji; M. Hada; H. Kaneko; C.C. Ballard
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 432 KB
- Volume
- 255
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
Relativistic ab initio calculations of the 183W magnetic shielding constant and the chemical shift of WX 6 (X = F and CI) and WO~-are presented. The computational method is a combination of the relativistic spin-free no-pair theory and the spin-orbit unrestricted Hartree-Fock method, which has been
## Abstract Calculations for ^125^Te magnetic shielding constants and chemical shifts were carried out using a quasirelativistic Hamiltonian including the spinβfree relativistic, oneβ and twoβelectron spinβorbit, and relativistic magnetic interaction terms. For the telluriumβcontaining series Te(CH
The variation-perturbation method, employing an explicitly correlated basis set in the form of Gaussian functions with exponential correlation factors, has been used to calculate the paramagnelic component of the nuclear magnetic shielding and the electronic contribution to the spin-rotation constan