Magnetic g e -factors and electric dipole moments of Lanthanide monoxides: PrO * Hailing Wang, and Timothy C. Steimle Department of Chemistry and Biochemistry.

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Magnetic g e -factors and electric dipole moments of Lanthanide monoxides: PrO * Hailing Wang, and Timothy C. Steimle Department of Chemistry and Biochemistry Arizona State University Colan Linton Center for Laser Atomic and Molecular Sciences (CLAMS) Physics Department, University of New Brunswick, Fredericton, NB, Canada E3B 5A3 * Fund by DoE-BES 64 th OSU International Symposium on Molecular Spectroscopy June 25, 2009

Motivation to study LnO Gain insight into the Actinides from the Lanthanides Test of LFT (ligand field theory) Establish bonding trends

Helmholtz Coils Supersonic Molecular beam optical spectrometer Stark plates Electrical Leads 0.64 Molecular Beam Probe Laser Beam Stark Plates LIF

F " PrO Field-Free Spectra X 1 (Ω=3.5) X 2 (Ω=4.5) [16.6]Ω= T 0 (cm -1 ) [18.1]Ω= FWHM < 50 MHz z: selected for Zeeman measurement s: selected for Stark measurement This study Too overlapped 141 Pr (I=5/2)

PrO Stark Asymmetric Stark Shift: 2nd order effects important Stark Spectrum R(4.5) F’=3-F”=2 Stark Energy Levels

Symmetric Zeeman Shift: Approximately no 2nd order effects Zeeman Spectrum P (6.5) F’=5-F”=6 PrO Zeeman Zeeman Energy Levels

Analysis Stark shifts F=2 2×2 F=3 2×2 F=7 2×2 F=3 2×2 F=4 2×2 F=8 2×2  el = 3.01(3)D  el = 4.72(4)D X 2 (  =4.5) 12×12 Mat Rep [18.1] (  =5.5) 12×12 Mat Rep

Analysis (Cont.) Zeeman shifts Determined Magnetic g e factors g e (X 2 (  =4.5)) = (82) g e ([18.1]  =5.5) = (55) Modeling the Linear Zeeman tuning: Ang. Mom. operator Least sq. fitting

Discussion- Dipole moments LnO Dipole Moments DFT Calculation Wu et al, J. Cluster Sci. 13, 444 (07) CeO YbOHoONdOPrO X 2X 2 1 X 1 +  X X4 X ( =4.5) 2  State  (Debye)3.12(1)5.89(2)4.80(5)3.37(1)3.01(3) Note: smooth increase with At. #

Interpretation of trends in ground state  el  =3.01D PrO  =4.80D HoO Note: contraction

Following Field’s group (Schall et al JCP 85 (1986))  el as an Pr +2 function Pr +2 Discussion- g e -factors  el (Pr +2 ) =|J c,J a,M Ja  The O -2 ligand mixes the Pr +2 states:  el (Pr +2 O -2 ) =  c i [|J c,J a,  ] JaJa Valence 6s j(=s) Core f 2 electrons Coupled JcJc Energy levels of Pr +2 f2f2 3 H 4,5,6 JcJc ScSc LcLc JaJa JcJc Energy

g e = 4.25 LFT Predict g e = 4.49 Experiment Discussion- g e -factors = Schall et al (JCP 85,1986) Eq. 1 Eq. 2 and Eq. 2 Eq. 1 Ligand Field prediction for  el (PrO)  el (X 2 (  = 4.5)) = 0.98|4, 4.5  |5, 5.5  |5, 4.5  Carette, P. et al., J. Mol. Spectrosc. 1988, 131, 301. C1C1 C3C3 C2C2

Conclusion The published DFT predictions for the  el are in poor agreement with our experimental results LFT works well for predicting how the angular momentum of the electrons sum up to produce the  m of the lanthanide monoxides.

Thank you for your attention! QUESTIONS?