TY - JOUR
T1 - Characterization of the [18.28]0-- a 3Δ1 (0,0) band of tantalum nitride, TaN
AU - Steimle, Timothy
AU - Kokkin, Damian L.
AU - Linton, Colan
AU - Cheng, Lan
N1 - Funding Information:
The research at ASU has been supported by a grant from the National Science Foundation (CSDM-A; No. CHE-1265885) (Steimle). Lan Cheng is grateful to Johns Hopkins University for the start-up fund and computing time at Maryland advanced research computing center (MARCC) and thanks Jaime Combariza (MARCC) for assisting in the computations carried out for this work.
Publisher Copyright:
© 2017 Author(s).
PY - 2017/10/21
Y1 - 2017/10/21
N2 - The [18.28]0--a3Δ1 (0,0) band near 647 nm of tantalum nitride, TaN, has been recorded and analyzed field-free and in the presence of static electric and magnetic fields. The fine and hyperfine parameters for the a3Δ1 and [18.28]0- states are determined. The 181Ta(I = 7/2) axial nuclear electric quadrupole coupling constant, eQq0, and the effective magnetic hyperfine coupling constant, h1, are used to garner insight into the nature of electronic states. The Stark tuning of the P(2) and Q(1) lines was analyzed to determine the molecular frame permanent electric dipole moment, μ→el, for the a3Δ1 state of 4.49 ± 0.09 D. The Zeeman effect on the P(1) line was analyzed to determine an upper limit of the magnetic moment, μ→m, for the a3Δ1 state. Scalar-relativistic coupled-cluster calculations for eQq0 and μ→el of the a3Δ1 state are also reported and compared with experimental results. The determined properties are compared with the predicted values and the implication of the proposed scheme for determination of the 181Ta magnetic quadrupole moment is discussed.
AB - The [18.28]0--a3Δ1 (0,0) band near 647 nm of tantalum nitride, TaN, has been recorded and analyzed field-free and in the presence of static electric and magnetic fields. The fine and hyperfine parameters for the a3Δ1 and [18.28]0- states are determined. The 181Ta(I = 7/2) axial nuclear electric quadrupole coupling constant, eQq0, and the effective magnetic hyperfine coupling constant, h1, are used to garner insight into the nature of electronic states. The Stark tuning of the P(2) and Q(1) lines was analyzed to determine the molecular frame permanent electric dipole moment, μ→el, for the a3Δ1 state of 4.49 ± 0.09 D. The Zeeman effect on the P(1) line was analyzed to determine an upper limit of the magnetic moment, μ→m, for the a3Δ1 state. Scalar-relativistic coupled-cluster calculations for eQq0 and μ→el of the a3Δ1 state are also reported and compared with experimental results. The determined properties are compared with the predicted values and the implication of the proposed scheme for determination of the 181Ta magnetic quadrupole moment is discussed.
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U2 - 10.1063/1.5000837
DO - 10.1063/1.5000837
M3 - Article
C2 - 29055301
AN - SCOPUS:85031772895
SN - 0021-9606
VL - 147
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 15
M1 - 154304
ER -