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

Armentrout, P. B.; Demireva, Maria; Peterson, Kirk A.

doi:10.1063/1.5009916

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

Journal Article · Tue Dec 05 00:00:00 EST 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5009916· OSTI ID:1512934

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

^[2]

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

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

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0008501; FG02-12ER16329

OSTI ID:: 1512934

Alternate ID(s):: OSTI ID: 1411286

Journal Information:: Journal of Chemical Physics, Vol. 147, Issue 21; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 5 works

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References (60)

Scintillation Type Mass Spectrometer Ion Detector Daly, N. R. Review of Scientific Instruments, Vol. 31, Issue 3 https://doi.org/10.1063/1.1716953	journal	March 1960
Reactions of Th ⁺ + H ₂ , D ₂ , and HD Studied by Guided Ion Beam Tandem Mass Spectrometry and Quantum Chemical Calculations Cox, Richard M.; Armentrout, P. B.; de Jong, Wibe A. The Journal of Physical Chemistry B, Vol. 120, Issue 8 https://doi.org/10.1021/acs.jpcb.5b08008	journal	October 2015
Coupled cluster theory for high spin, open shell reference wave functions Knowles, Peter J.; Hampel, Claudia; Werner, Hans‐Joachim The Journal of Chemical Physics, Vol. 99, Issue 7 https://doi.org/10.1063/1.465990	journal	October 1993
Potential energy surface for the reaction Sm ⁺ + CO ₂ → SmO ⁺ + CO: guided ion beam and theoretical studies Armentrout, P. B.; Cox, Richard M. Physical Chemistry Chemical Physics, Vol. 19, Issue 18 https://doi.org/10.1039/c7cp00914c	journal	January 2017
Inhomogeneous RF Fields: A Versatile Tool for the Study of Processes with Slow Ions Gerlich, Dieter Advances in Chemical Physics: State‐Selected and State‐To‐State Ion‐Molecule Reaction Dynamics, Vol. 82 https://doi.org/10.1002/9780470141397.ch1	book	January 1992
Large-scale parallel configuration interaction. I. Nonrelativistic and scalar-relativistic general active space implementation with application to (Rb–Ba)+ Knecht, Stefan; Jensen, Hans Jørgen Aa.; Fleig, Timo The Journal of Chemical Physics, Vol. 128, Issue 1 https://doi.org/10.1063/1.2805369	journal	January 2008
Dissociative photoionization of carbon disulphide and carbonyl sulphide Eland, J. H. D.; Berkowitz, J. The Journal of Chemical Physics, Vol. 70, Issue 11 https://doi.org/10.1063/1.437355	journal	June 1979
Guided ion beam and theoretical studies of the reactions of Re ⁺ , Os ⁺ , and Ir ⁺ with CO Kim, JungSoo; Cox, Richard M.; Armentrout, P. B. The Journal of Chemical Physics, Vol. 145, Issue 19 https://doi.org/10.1063/1.4967820	journal	November 2016
General Hartree-Fock program Froese Fischer, Charlotte Computer Physics Communications, Vol. 43, Issue 3 https://doi.org/10.1016/0010-4655(87)90053-1	journal	February 1987
Reaction mechanisms and thermochemistry of vanadium ions with ethane, ethene and ethyne Aristov, N.; Armentrout, Peter B. Journal of the American Chemical Society, Vol. 108, Issue 8 https://doi.org/10.1021/ja00268a017	journal	April 1986
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
Basis Set Exchange: A Community Database for Computational Sciences Schuchardt, Karen L.; Didier, Brett T.; Elsethagen, Todd Journal of Chemical Information and Modeling, Vol. 47, Issue 3 https://doi.org/10.1021/ci600510j	journal	March 2007
Use of Improved Orbitals for CCSD(T) Calculations for Predicting Heats of Formation of Group IV and Group VI Metal Oxide Monomers and Dimers and UCl ₆ Fang, Zongtang; Lee, Zachary; Peterson, Kirk A. Journal of Chemical Theory and Computation, Vol. 12, Issue 8 https://doi.org/10.1021/acs.jctc.6b00327	journal	July 2016
Quantum electrodynamical corrections to the fine structure of helium Douglas, Marvin; Kroll, Norman M. Annals of Physics, Vol. 82, Issue 1 https://doi.org/10.1016/0003-4916(74)90333-9	journal	January 1974
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J. The Journal of Chemical Physics, Vol. 96, Issue 9 https://doi.org/10.1063/1.462569	journal	May 1992
Kinetic energy dependence of ion–molecule reactions: guided ion beams and threshold measurements Armentrout, P. B. International Journal of Mass Spectrometry, Vol. 200, Issue 1-3 https://doi.org/10.1016/s1387-3806(00)00310-9	journal	December 2000
An efficient internally contracted multiconfiguration–reference configuration interaction method Werner, Hans‐Joachim; Knowles, Peter J. The Journal of Chemical Physics, Vol. 89, Issue 9 https://doi.org/10.1063/1.455556	journal	November 1988
Negative ion–molecule reactions of ozone and their implications on the thermochemistry of O3− Lifshitz, C.; Wu, R. L. C.; Tiernan, T. O. The Journal of Chemical Physics, Vol. 68, Issue 1 https://doi.org/10.1063/1.435489	journal	January 1978
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon Woon, David E.; Dunning, Thom H. The Journal of Chemical Physics, Vol. 98, Issue 2 https://doi.org/10.1063/1.464303	journal	January 1993
Activation of CH ₄ by Th ⁺ as Studied by Guided Ion Beam Mass Spectrometry and Quantum Chemistry Cox, Richard M.; Armentrout, P. B.; de Jong, Wibe A. Inorganic Chemistry, Vol. 54, Issue 7 https://doi.org/10.1021/acs.inorgchem.5b00137	journal	March 2015
Resonant two-photon ionization spectroscopy of jet-cooled OsN: 520–418 nm Garcia, Maria A.; Morse, Michael D. The Journal of Chemical Physics, Vol. 135, Issue 11 https://doi.org/10.1063/1.3633694	journal	September 2011
Activation of Methane by Os ⁺ : Guided-Ion-Beam and Theoretical Studies Armentrout, P. B.; Parke, Laura; Hinton, Christopher ChemPlusChem, Vol. 78, Issue 9 https://doi.org/10.1002/cplu.201300147	journal	August 2013
Configuration interaction calculations on the nitrogen molecule Langhoff, Stephen R.; Davidson, Ernest R. International Journal of Quantum Chemistry, Vol. 8, Issue 1 https://doi.org/10.1002/qua.560080106	journal	January 1974
Translational energy dependence of Ar ⁺ +XY→ArX ⁺ +Y (XY=H ₂ ,D ₂ ,HD) from thermal to 30 eV c.m. Ervin, Kent M.; Armentrout, P. B. The Journal of Chemical Physics, Vol. 83, Issue 1 https://doi.org/10.1063/1.449799	journal	July 1985
Binding Enthalpies for Alkali Cation−Benzene Complexes Revisited Feller, David; Dixon, David A.; Nicholas, John B. The Journal of Physical Chemistry A, Vol. 104, Issue 48 https://doi.org/10.1021/jp002631l	journal	December 2000
Bond energies of ThO ⁺ and ThC ⁺ : A guided ion beam and quantum chemical investigation of the reactions of thorium cation with O ₂ and CO Cox, Richard M.; Citir, Murat; Armentrout, P. B. The Journal of Chemical Physics, Vol. 144, Issue 18 https://doi.org/10.1063/1.4948812	journal	May 2016
Collision‐induced dissociation of Fe ⁺ _n ( n =2–10) with Xe: Ionic and neutral iron binding energies Loh, S. K.; Hales, David A.; Lian, Li The Journal of Chemical Physics, Vol. 90, Issue 10 https://doi.org/10.1063/1.456452	journal	May 1989
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
Guided ion beam study of collision-induced dissociation dynamics: integral and differential cross sections Muntean, Felician; Armentrout, P. B. The Journal of Chemical Physics, Vol. 115, Issue 3 https://doi.org/10.1063/1.1371958	journal	July 2001
The generalized active space concept for the relativistic treatment of electron correlation. III. Large-scale configuration interaction and multiconfiguration self-consistent-field four-component methods with application to UO2 Fleig, Timo; Jensen, Hans Jørgen Aa.; Olsen, Jeppe The Journal of Chemical Physics, Vol. 124, Issue 10 https://doi.org/10.1063/1.2176609	journal	March 2006
The role of databases in support of computational chemistry calculations Feller, David Journal of Computational Chemistry, Vol. 17, Issue 13 https://doi.org/10.1002/jcc.9	journal	October 1996
Gadolinium (Gd) Oxide, Carbide, and Carbonyl Cation Bond Energies and Evaluation of the Gd + O → GdO ⁺ + e ^– Chemi-Ionization Reaction Enthalpy Demireva, Maria; Kim, JungSoo; Armentrout, P. B. The Journal of Physical Chemistry A, Vol. 120, Issue 43 https://doi.org/10.1021/acs.jpca.6b09309	journal	October 2016
Gadolinium cation (Gd ⁺ ) reaction with O ₂ : Potential energy surface mapped experimentally and with theory Demireva, Maria; Armentrout, P. B. The Journal of Chemical Physics, Vol. 146, Issue 17 https://doi.org/10.1063/1.4982683	journal	May 2017
Theory of translationally driven reactions Chesnavich, Walter J.; Bowers, Michael T. The Journal of Physical Chemistry, Vol. 83, Issue 8 https://doi.org/10.1021/j100471a004	journal	April 1979
Chemi-ionization reactions of La, Pr, Tb, and Ho with atomic O and La with N ₂ O from 200 to 450 K Ard, Shaun G.; Shuman, Nicholas S.; Martinez, Oscar The Journal of Chemical Physics, Vol. 145, Issue 8 https://doi.org/10.1063/1.4961263	journal	August 2016
Comparison of coupled‐cluster methods which include the effects of connected triple excitations Scuseria, Gustavo E.; Lee, Timothy J. The Journal of Chemical Physics, Vol. 93, Issue 8 https://doi.org/10.1063/1.459684	journal	October 1990
Bond Energy of IrO ⁺ : Guided Ion-Beam and Theoretical Studies of the Reaction of Ir ⁺ ( ⁵ F) with O ₂ Armentrout, P. B.; Li, Feng-Xia The Journal of Physical Chemistry A, Vol. 117, Issue 33 https://doi.org/10.1021/jp4063143	journal	July 2013
The bond energy of ReO ⁺ : Guided ion-beam and theoretical studies of the reaction of Re ⁺ ( ⁷ S) with O ₂ Armentrout, P. B. The Journal of Chemical Physics, Vol. 139, Issue 8 https://doi.org/10.1063/1.4818642	journal	August 2013
An exact separation of the spin‐free and spin‐dependent terms of the Dirac–Coulomb–Breit Hamiltonian Dyall, Kenneth G. The Journal of Chemical Physics, Vol. 100, Issue 3 https://doi.org/10.1063/1.466508	journal	February 1994
Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas–Kroll–Hess transformation up to arbitrary order Reiher, Markus; Wolf, Alexander The Journal of Chemical Physics, Vol. 121, Issue 22 https://doi.org/10.1063/1.1818681	journal	January 2004
Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited Peterson, Kirk A.; Dunning, Thom H. The Journal of Chemical Physics, Vol. 117, Issue 23 https://doi.org/10.1063/1.1520138	journal	December 2002
Non-iterative fifth-order triple and quadruple excitation energy corrections in correlated methods Bartlett, Rodney J.; Watts, J. D.; Kucharski, S. A. Chemical Physics Letters, Vol. 165, Issue 6 https://doi.org/10.1016/0009-2614(90)87031-l	journal	February 1990
Collision‐induced dissociation of CS ⁺ ₂ . Heat of formation of the CS radical Prinslow, Douglas A.; Armentrout, P. B. The Journal of Chemical Physics, Vol. 94, Issue 5 https://doi.org/10.1063/1.459779	journal	March 1991
A fifth-order perturbation comparison of electron correlation theories Raghavachari, Krishnan; Trucks, Gary W.; Pople, John A. Chemical Physics Letters, Vol. 157, Issue 6 https://doi.org/10.1016/s0009-2614(89)87395-6	journal	May 1989
Sequential bond energies of iron carbonyl Fe(CO)x+ (x = 1-5): systematic effects on collision-induced dissociation measurements Schultz, Richard H.; Crellin, Kevin C.; Armentrout, P. B. Journal of the American Chemical Society, Vol. 113, Issue 23 https://doi.org/10.1021/ja00023a003	journal	November 1991
Even-parity bound and autoionizing Rydberg series of the samarium atom Jayasekharan, T.; Razvi, M. A. N.; Bhale, G. L. Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 33, Issue 16 https://doi.org/10.1088/0953-4075/33/16/314	journal	August 2000
Search for effective local model potentials for simulation of quantum electrodynamic effects in relativistic calculations Pyykk , Pekka; Zhao, Li-Bo Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 36, Issue 8 https://doi.org/10.1088/0953-4075/36/8/302	journal	March 2003
Reliable Potential Energy Surfaces for the Reactions of H ₂ O with ThO ₂ , PaO ₂ ⁺ , UO ₂ ²⁺ , and UO ₂ ⁺ Vasiliu, Monica; Peterson, Kirk A.; Gibson, John K. The Journal of Physical Chemistry A, Vol. 119, Issue 46 https://doi.org/10.1021/acs.jpca.5b08618	journal	November 2015
The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application Fleig, Timo; Olsen, Jeppe; Visscher, Lucas The Journal of Chemical Physics, Vol. 119, Issue 6 https://doi.org/10.1063/1.1590636	journal	August 2003
Evaluation of the exothermicity of the chemi-ionization reaction Sm + O → SmO ⁺ + e ⁻ Cox, Richard M.; Kim, JungSoo; Armentrout, P. B. The Journal of Chemical Physics, Vol. 142, Issue 13 https://doi.org/10.1063/1.4916396	journal	April 2015
Parallel Douglas–Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas–Kroll contracted basis sets de Jong, W. A.; Harrison, R. J.; Dixon, D. A. The Journal of Chemical Physics, Vol. 114, Issue 1 https://doi.org/10.1063/1.1329891	journal	January 2001
Kinetics of chemi-ionization reactions of lanthanide metals (Nd, Sm) from 150 to 450 K Ard, Shaun G.; Shuman, Nicholas S.; Martinez, Oscar The Journal of Chemical Physics, Vol. 143, Issue 20 https://doi.org/10.1063/1.4934995	journal	November 2015
Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients Watts, John D.; Gauss, Jürgen; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 98, Issue 11 https://doi.org/10.1063/1.464480	journal	June 1993
Artificial ionospheric modification: The Metal Oxide Space Cloud experiment: METAL OXIDE SPACE CLOUD EXPERIMENT (MOSC) Caton, Ronald G.; Pedersen, Todd R.; Groves, Keith M. Radio Science, Vol. 52, Issue 5 https://doi.org/10.1002/2016rs005988	journal	May 2017
Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited Dunning, Thom H.; Peterson, Kirk A.; Wilson, Angela K. The Journal of Chemical Physics, Vol. 114, Issue 21 https://doi.org/10.1063/1.1367373	journal	June 2001
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/physrevb.37.785	journal	January 1988
Energy‐adjusted a b i n i t i o pseudopotentials for the rare earth elements Dolg, M.; Stoll, H.; Preuss, H. The Journal of Chemical Physics, Vol. 90, Issue 3 https://doi.org/10.1063/1.456066	journal	February 1989
Correlation consistent basis sets for lanthanides: The atoms La–Lu Lu, Qing; Peterson, Kirk A. The Journal of Chemical Physics, Vol. 145, Issue 5 https://doi.org/10.1063/1.4959280	journal	August 2016
A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures Feller, David; Peterson, Kirk A.; Dixon, David A. The Journal of Chemical Physics, Vol. 129, Issue 20 https://doi.org/10.1063/1.3008061	journal	November 2008
A physics-based model for the ionization of samarium by the MOSC chemical releases in the upper atmosphere: Samarium Release Ionization Model Bernhardt, Paul A.; Siefring, Carl L.; Briczinski, Stanley J. Radio Science, Vol. 52, Issue 5 https://doi.org/10.1002/2016rs006078	journal	May 2017