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
- Authors:
-
- Univ. of Utah, Salt Lake City, UT (United States)
- Washington State Univ., Pullman, WA (United States)
- Publication Date:
- Research Org.:
- Washington State Univ., Pullman, WA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1512934
- Alternate Identifier(s):
- OSTI ID: 1411286
- Grant/Contract Number:
- SC0008501; FG02-12ER16329
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 147; Journal Issue: 21; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Armentrout, P. B., Demireva, Maria, and Peterson, Kirk A. Guided ion beam and theoretical studies of the bond energy of SmS +. United States: N. p., 2017.
Web. doi:10.1063/1.5009916.
Armentrout, P. B., Demireva, Maria, & Peterson, Kirk A. Guided ion beam and theoretical studies of the bond energy of SmS +. United States. doi:10.1063/1.5009916.
Armentrout, P. B., Demireva, Maria, and Peterson, Kirk A. Tue .
"Guided ion beam and theoretical studies of the bond energy of SmS +". United States. doi:10.1063/1.5009916. https://www.osti.gov/servlets/purl/1512934.
@article{osti_1512934,
title = {Guided ion beam and theoretical studies of the bond energy of SmS +},
author = {Armentrout, P. B. and Demireva, Maria and Peterson, Kirk A.},
abstractNote = {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},
doi = {10.1063/1.5009916},
journal = {Journal of Chemical Physics},
number = 21,
volume = 147,
place = {United States},
year = {2017},
month = {12}
}
Web of Science
Figures / Tables:

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