Description of the gauge invariance of molecular magnetic properties of the SF6 molecule
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 ma...
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| Autores principales: | , |
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| Formato: | JOUR |
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_01661280_v364_n1_p69_Caputo |
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| Sumario: | 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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