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

doi:10.1063/1.5009916

Title: 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 O ₂ 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 D ₀(Sm ⁺–S) = 3.37 ± 0.20 eV. The CO and O ₂ reactions also yield a SmSO ⁺ product, with measured endothermicities that indicate D ₀(SSm ⁺–O) = 3.73 ± 0.16 eV and D ₀(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:

^[1]; Demireva, Maria ^[1];

^[2]

Univ. of Utah, Salt Lake City, UT (United States)
Washington State Univ., Pullman, WA (United States)

Publication Date:: 2017-12-05

Research Org.:: Washington State Univ., Pullman, WA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

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.

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                    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.

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                    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.

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@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}

}

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DOI: 10.1063/1.5009916

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Works referenced in this record:

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

Becke, Axel D.
The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
DOI: 10.1063/1.464913

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

Abstract

Citation Formats

Density‐functional thermochemistry. III. The role of exact exchange journal, April 1993

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

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993