title: Theoretical investigation of zero field splitting parameters for Mn2+ centres in L-asparagine monohydrate.
abstract: Zero-field splitting (ZFS) parameters D and E are calculated using the point-charge model (PCM) and superposition model (SPM) for Mn(2+) centre in L-asparagine monohydrate (LAM) single crystal. The calculated ZFS parameters obtained using these two models are compared with the experimental values for interstitial site of Mn(2+). The SPM and PCM give ZFS parameters similar to those of experimental ones. This supports the notion that the impurity ion occupies interstitial site in LAM.
authors.affiliation: EPR Laboratory, Department of Physics, University of Allahabad, Allahabad 211002, India. ram_kripal2001@rediffmail.com
authors.forename: Ram
authors.initials: R
authors.lastname: Kripal
authors.forename: Shri Devi
authors.initials: SD
authors.lastname: Pandey
mesh_terms: D001216:Asparagine / Q000737:chemistry*; D003460:Crystallization; D008345:Manganese / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular
chemical_list: D008345:Manganese; D001216:Asparagine