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No Access Submitted: 20 October 2017 Accepted: 13 November 2017 Published Online: 05 December 2017

  • Guided ion beam and theoretical studies of the bond energy of SmS+

J. Chem. Phys. 147, 214307 (2017); https://doi.org/10.1063/1.5009916
P. B. Armentrout1,a), Maria Demireva1, and Kirk A. Peterson2
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  • P. B. Armentrout
  • Maria Demireva
  • Kirk A. Peterson
ABSTRACT
Previous work has shown that atomic samarium cations react with carbonyl sulfide to form SmS+ + CO in an exothermic and barrierless process. To characterize this reaction further, the bond energy of SmS+ is determined in the present study using guided ion beam tandem mass spectrometry. Reactions of SmS+ with Xe, CO, and O2 are examined. Results for collision-induced dissociation processes with all three molecules along with the endothermicity of the SmS+ + CO → Sm+ + COS exchange reaction are combined to yield D0(Sm+–S) = 3.37 ± 0.20 eV. The CO and O2 reactions also yield a SmSO+ product, with measured endothermicities that indicate D0(SSm+–O) = 3.73 ± 0.16 eV and D0(OSm+–S) = 1.38 ± 0.27 eV. The SmS+ bond energy is compared with theoretical values characterized at several levels of theory, including CCSD(T) complete basis set extrapolations using all-electron basis sets. Multireference configuration interaction calculations with explicit spin-orbit calculations along with composite thermochemistry using the Feller-Peterson-Dixon method and all-electron basis sets were also explored for SmS+, and for comparison, SmO, SmO+, and EuO.

ACKNOWLEDGMENTS

This material is based upon work supported by the Air Force Office of Scientific Research under AFOSR Award No. FA9550-16-1-0095. We thank the Center of High Performance Computing at the University of Utah for the generous allocation of computer time and the Extreme Science and Engineering Discovery Environment (XSEDE), Grant No. TG-CHE170012, for allocations on the regular, large, and extreme shared memory nodes at the Pittsburgh Supercomputing Center (PSC) at Carnegie Mellon University and allocations on the computer nodes at the San Diego Supercomputing Center (SDSC) at University of California San Diego. K.A.P. gratefully acknowledges support from the U.S. Department of Energy, Office of Basic Energy Sciences, Heavy Element Chemistry Program through Grant No. DE-FG02-12ER16329.

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