Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field
The third-rank electric hypershielding at the nuclei of 14 small molecules has been evaluated at the Hartree-Fock level of accuracy, by a pointwise procedure for the geometrical derivatives of magnetic susceptibilities and by a straightforward use of its definition within the Rayleigh-Schrödinger pe...
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2007
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v126_n15_p_Caputo http://hdl.handle.net/20.500.12110/paper_00219606_v126_n15_p_Caputo |
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paper:paper_00219606_v126_n15_p_Caputo2023-06-08T14:44:12Z Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field Electric properties Geometrical optics Magnetic fields Magnetic susceptibility Molecular orientation Perturbation techniques Electric hypershielding Hartree-Fock level Homonuclear diatomics Molecular geometry Molecular structure The third-rank electric hypershielding at the nuclei of 14 small molecules has been evaluated at the Hartree-Fock level of accuracy, by a pointwise procedure for the geometrical derivatives of magnetic susceptibilities and by a straightforward use of its definition within the Rayleigh-Schrödinger perturbation theory. The connection between these two quantities is provided by the Hellmann-Feynman theorem. The magnetically induced hypershielding at the nuclei accounts for distortion of molecular geometry caused by strong magnetic fields and for related changes of magnetic susceptibility. In homonuclear diatomics H2, N2, and F2, a field along the bond direction squeezes the electron cloud toward the center, determining shorter but stronger bond. It is shown that constraints for rotational and translational invariances and hypervirial theorems provide a natural criterion for Hartree-Fock quality of computed nuclear electric hypershielding. © 2007 American Institute of Physics. 2007 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v126_n15_p_Caputo http://hdl.handle.net/20.500.12110/paper_00219606_v126_n15_p_Caputo |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Electric properties Geometrical optics Magnetic fields Magnetic susceptibility Molecular orientation Perturbation techniques Electric hypershielding Hartree-Fock level Homonuclear diatomics Molecular geometry Molecular structure |
| spellingShingle |
Electric properties Geometrical optics Magnetic fields Magnetic susceptibility Molecular orientation Perturbation techniques Electric hypershielding Hartree-Fock level Homonuclear diatomics Molecular geometry Molecular structure Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field |
| topic_facet |
Electric properties Geometrical optics Magnetic fields Magnetic susceptibility Molecular orientation Perturbation techniques Electric hypershielding Hartree-Fock level Homonuclear diatomics Molecular geometry Molecular structure |
| description |
The third-rank electric hypershielding at the nuclei of 14 small molecules has been evaluated at the Hartree-Fock level of accuracy, by a pointwise procedure for the geometrical derivatives of magnetic susceptibilities and by a straightforward use of its definition within the Rayleigh-Schrödinger perturbation theory. The connection between these two quantities is provided by the Hellmann-Feynman theorem. The magnetically induced hypershielding at the nuclei accounts for distortion of molecular geometry caused by strong magnetic fields and for related changes of magnetic susceptibility. In homonuclear diatomics H2, N2, and F2, a field along the bond direction squeezes the electron cloud toward the center, determining shorter but stronger bond. It is shown that constraints for rotational and translational invariances and hypervirial theorems provide a natural criterion for Hartree-Fock quality of computed nuclear electric hypershielding. © 2007 American Institute of Physics. |
| title |
Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field |
| title_short |
Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field |
| title_full |
Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field |
| title_fullStr |
Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field |
| title_full_unstemmed |
Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field |
| title_sort |
calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field |
| publishDate |
2007 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v126_n15_p_Caputo http://hdl.handle.net/20.500.12110/paper_00219606_v126_n15_p_Caputo |
| _version_ |
1768542629745655808 |