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EnglishGeneral constraints for invariance of magnetic properties in a gauge transformation are analyzed. Sum rules relative to the transformation from Coulomb to Landau gauges are examined in particular. Numerical tests for hydrogen fluoride, water, ammonia, and methane molecule have been carried out in large basis set calculations, using random-phase approximation. The conditions for invariance are severe conditions for accuracy of variational molecular wave functions. (C) 1995 American Institute of Physics.
http://hdl.handle.net/11386/3133114| Titolo: | Conditions For Invariance of Molecular Magnetic-properties In Landau Gauge Transformations |
| Autori interni: | ZANASI, Riccardo |
| Data di pubblicazione: | 1995 |
| Rivista: | THE JOURNAL OF CHEMICAL PHYSICS |
| Abstract: | General constraints for invariance of magnetic properties in a gauge transformation are analyzed. Sum rules relative to the transformation from Coulomb to Landau gauges are examined in particular. Numerical tests for hydrogen fluoride, water, ammonia, and methane molecule have been carried out in large basis set calculations, using random-phase approximation. The conditions for invariance are severe conditions for accuracy of variational molecular wave functions. (C) 1995 American Institute of Physics. |
| Handle: | http://hdl.handle.net/11386/3133114 |
| Appare nelle tipologie: | 1.1.2 Articolo su rivista con ISSN |
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