Calculation of molecular magnetic properties in the isoelectronic series PH2-, PH3 and PH4+

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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...

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Detalles Bibliográficos
Autores principales: Caputo, M.C., Ferraro, M.B., Bochicchio, R.C., Lazzeretti, P., Malagoli, M., Zanasi, R.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01661280_v287_nC_p77_Caputo
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
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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