Ab initio calculations of magnetic susceptibilities on HF, H2O, CH4 and NH3 compounds employing the Geertsen's gauge independent method
Geertsen (J. Geertsen, J. Chem. Phys., 90 (1989) 4892; Chem. Phys. Lett., 179 (1991) 479; 188 (1992) 326) proposed a polarization propagator based theory for calculation of the diamagnetic contribution to the magnetic susceptibility. The translational gauge invariance of the magnetic properties is u...
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| Autores principales: | , |
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| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_01661280_v335_n1-3_p69_Ferraro |
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| Sumario: | Geertsen (J. Geertsen, J. Chem. Phys., 90 (1989) 4892; Chem. Phys. Lett., 179 (1991) 479; 188 (1992) 326) proposed a polarization propagator based theory for calculation of the diamagnetic contribution to the magnetic susceptibility. The translational gauge invariance of the magnetic properties is used here to obtain these diamagnetic contributions in terms of the force and the position operators in addition to that of the velocity operator proposed by Geertsen. Accurate calculations of the magnetic susceptibility on HF, H2O, CH4 and NH3 compounds performed for these additional formalisms, found by very general quantum-mechanical relations, demonstrate that when the force or the position operators are used instead of the velocity one, the required invariance of the magnetic susceptibility depends on the fulfillment of very general gauge-invariant sum rules. © 1995. |
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