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Relativistic study of nuclear magnetic shielding constants: tungsten hexahalides and tetraoxide

✍ Scribed by M. Hada; H. Kaneko; H. Nakatsuji

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
370 KB
Volume
261
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 applied previously to 199Hg magnetic shielding constants. The spin-free relativistic (SFR) terms, involving the mass velocity and Darwin terms, are shown to be important for 183W shielding constants. The spin-orbit interaction, which is smaller than the SFR term, works differently on WCI 6 and WO 2-. The effects of relaxing the inner s and p orbitals of W are investigated.

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