Electronic structure and magnetic properties of the PO<sub>3</sub><sup>2-</sup> radical: a molecular-orbital study

Weber, Jacques; Cornioley, Yves; Geoffroy, Michel

doi:10.1016/0009-2614(83)80063-3

Scientific article

Letter

English

Electronic structure and magnetic properties of the PO₃^2- radical: a molecular-orbital study

ContributorsWeber, Jacques; Cornioley, Yves; Geoffroy, Michel

Published inChemical physics letters, vol. 96, no. 6, p. 636-640

Publication date1983

Abstract

Spin-polarized and non-spin-polarized molecular-orbital MS Xa calculations have been performed for the radical PO₃^2-. ³¹P and ¹⁷O magnetic hyperfine tensors are determined together with the spin densities in the different orbitals of these two atoms. These results are in good agreement with the experimental values. It is shown that ~20% of the Fermi contact coupling is due to inner-shell polarzation.

UNIGE affiliation entities

Faculté des sciences / Section de chimie et biochimie / Département de chimie physique

Citation (ISO format)

WEBER, Jacques, CORNIOLEY, Yves, GEOFFROY, Michel. Electronic structure and magnetic properties of the PO₃^2- radical: a molecular-orbital study. In: Chemical physics letters, 1983, vol. 96, n° 6, p. 636–640. doi: 10.1016/0009-2614(83)80063-3

Article (Published version)

Identifiers

PID : unige:181925
DOI : 10.1016/0009-2614(83)80063-3

Journal ISSN0009-2614

48views

0downloads

Creation25/11/2024 13:36:55

First validation04/12/2024 10:58:56

Update04/12/2024 10:58:56

Status update04/12/2024 10:58:56

Last indexation04/12/2024 10:58:57

Archive ouverte UNIGE

Electronic structure and magnetic properties of the PO32- radical: a molecular-orbital study

Technical informations

Electronic structure and magnetic properties of the PO₃^2- radical: a molecular-orbital study