title: Ab initio calculations as a quantitative tool in the inelastic neutron scattering study of a single-molecule magnet analogue.
abstract: Ab initio calculations carried out on the Tb analogue of the single-molecule magnet family Na9[Ln(W5O18)2] (Ln = Nd, Gd, Ho and Er) have allowed interpretation of the inelastic neutron scattering spectra. The combined experimental and theoretical approach sheds new light on the sensitivity of the electronic structure of the Tb(III) ground and excited states to small structural distortions from axial symmetry, thus revealing the subtle relationship between molecular geometry and magnetic properties of the two isostructural species that comprise the sample.
authors.affiliation: School of Chemistry, University of Melbourne, VIC, 3010, Australia. c.boskovic@unimelb.edu.au asoncini@unimelb.edu.au.
authors.forename: Michele
authors.initials: M
authors.lastname: Vonci
authors.affiliation: School of Chemistry, University of Melbourne, VIC, 3010, Australia. c.boskovic@unimelb.edu.au asoncini@unimelb.edu.au.
authors.forename: Marcus J
authors.initials: MJ
authors.lastname: Giansiracusa
authors.affiliation: School of Chemistry, University of Melbourne, VIC, 3010, Australia. c.boskovic@unimelb.edu.au asoncini@unimelb.edu.au.
authors.forename: Robert W
authors.initials: RW
authors.lastname: Gable
authors.affiliation: School of Chemistry, University of Melbourne, VIC, 3010, Australia. c.boskovic@unimelb.edu.au asoncini@unimelb.edu.au.
authors.forename: Willem
authors.initials: W
authors.lastname: Van den Heuvel
authors.affiliation: School of Applied Science, RMIT University, Melbourne, VIC 3001, Australia.
authors.forename: Kay
authors.initials: K
authors.lastname: Latham
authors.affiliation: School of Chemistry, Monash University, Clayton, Victoria 3800, Australia.
authors.forename: Boujemaa
authors.initials: B
authors.lastname: Moubaraki
authors.affiliation: School of Chemistry, Monash University, Clayton, Victoria 3800, Australia.
authors.forename: Keith S
authors.initials: KS
authors.lastname: Murray
authors.affiliation: Bragg Institute, Australian Nuclear Science and Technology Organisation, Locked Bag 2001, Kirrawee DC, NSW 2232, Australia. richardm@ansto.gov.au.
authors.forename: Dehong
authors.initials: D
authors.lastname: Yu
authors.affiliation: Bragg Institute, Australian Nuclear Science and Technology Organisation, Locked Bag 2001, Kirrawee DC, NSW 2232, Australia. richardm@ansto.gov.au.
authors.forename: Richard A
authors.initials: RA
authors.lastname: Mole
authors.affiliation: School of Chemistry, University of Melbourne, VIC, 3010, Australia. c.boskovic@unimelb.edu.au asoncini@unimelb.edu.au.
authors.forename: Alessandro
authors.initials: A
authors.lastname: Soncini
authors.affiliation: School of Chemistry, University of Melbourne, VIC, 3010, Australia. c.boskovic@unimelb.edu.au asoncini@unimelb.edu.au.
authors.forename: Colette
authors.initials: C
authors.lastname: Boskovic