Calculation of molecular magnetic properties in the isoelectronic series PH2-, PH3 and PH4+
Ab initio coupled Hartree-Fock perturbation theory has been used to evaluate magnetic susceptibility and magnetic shielding tensors of 31P and 1H nuclei in PH2-, PH3 and PH4+. Good agreement between theoretical and experimental data and a satisfactory degree of origin independence of computed values...
| Autores principales: | , , |
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| Publicado: |
1993
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v287_nC_p77_Caputo http://hdl.handle.net/20.500.12110/paper_01661280_v287_nC_p77_Caputo |
| Aporte de: |
| Sumario: | Ab initio coupled Hartree-Fock perturbation theory has been used to evaluate magnetic susceptibility and magnetic shielding tensors of 31P and 1H nuclei in PH2-, PH3 and PH4+. Good agreement between theoretical and experimental data and a satisfactory degree of origin independence of computed values has been found by adopting large polarized basis sets developed ad hoc for magnetic properties. © 1993. |
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