Abstract:
Ab initio calculations of the magnetic susceptibility and the nuclear magnetic shielding tensor for the SF6 molecule are reported here. Their dependence on the choice of gauge for the vector potential, which describes the external magnetic field, is discussed. The required invariance of molecular magnetic properties depends on the fulfillment of very general gauge-invariance sum rules and on the quality of the basis set employed.
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Citas:
---------- APA ----------
Caputo, M.C. & Ferraro, M.B.
(1996)
. Description of the gauge invariance of molecular magnetic properties of the SF6 molecule. Journal of Molecular Structure: THEOCHEM, 364(1), 69-77.
http://dx.doi.org/10.1016/0166-1280(95)04455-8---------- CHICAGO ----------
Caputo, M.C., Ferraro, M.B.
"Description of the gauge invariance of molecular magnetic properties of the SF6 molecule"
. Journal of Molecular Structure: THEOCHEM 364, no. 1
(1996) : 69-77.
http://dx.doi.org/10.1016/0166-1280(95)04455-8---------- MLA ----------
Caputo, M.C., Ferraro, M.B.
"Description of the gauge invariance of molecular magnetic properties of the SF6 molecule"
. Journal of Molecular Structure: THEOCHEM, vol. 364, no. 1, 1996, pp. 69-77.
http://dx.doi.org/10.1016/0166-1280(95)04455-8---------- VANCOUVER ----------
Caputo, M.C., Ferraro, M.B. Description of the gauge invariance of molecular magnetic properties of the SF6 molecule. J. Mol. Struct. THEOCHEM. 1996;364(1):69-77.
http://dx.doi.org/10.1016/0166-1280(95)04455-8