Guided ion beam and theoretical studies of the bond energy of SmS+
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Dec 05, 2017
- Source ID
- 10.1063/1.5009916
Entities
People
- Kirk A Peterson
- Maria Demireva
- Peter Armentrout
Organizations
- Air Force Office of Scientific Research
- United States Department of Energy
- University of Utah
- Washington State University