Reactions of Th+ + H2, D2, and HD Studied by Guided Ion Beam Tandem Mass Spectrometry and Quantum Chemical Calculations

Cox, Richard M.; Armentrout, P. B.; de Jong, Wibe A.

doi:10.1021/acs.jpcb.5b08008

Title: Reactions of Th⁺ + H₂, D₂, and HD Studied by Guided Ion Beam Tandem Mass Spectrometry and Quantum Chemical Calculations

Journal Article · Mon Sep 28 00:00:00 EDT 2015 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI:https://doi.org/10.1021/acs.jpcb.5b08008· OSTI ID:1393033

Cox, Richard M. ^[1]; Armentrout, P. B. ^[1]; de Jong, Wibe A. ^[2]

Univ. of Utah, Salt Lake City, UT (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Kinetic energy dependent reactions of Th⁺ with H₂, D₂, and HD were studied using a guided ion beam tandem mass spectrometer. Formation of ThH⁺ and ThD⁺ is endothermic in all cases with similar thresholds. Branching ratio results for the reaction with HD indicate that Th⁺ reacts via a statistical mechanism, similar to Hf⁺. The kinetic energy dependent cross sections for formation of ThH⁺ and ThD⁺ were evaluated to determine a 0 K bond dissociation energy (BDE) of D₀(Th⁺–H) = 2.45 ± 0.07 eV. This value is in good agreement with a previous result obtained from analysis of the Th⁺ + CH₄ reaction. D₀(Th⁺–H) is observed to be larger than its transition metal congeners, TiH⁺, ZrH⁺, and HfH⁺, believed to be a result of lanthanide contraction. The reactions with H₂ were also explored using quantum chemical calculations that include a semiempirical estimation and explicit calculation of spin–orbit contributions. These calculations agree nicely and indicate that ThH⁺ most likely has a ³Δ₁ ground level with a low-lying ¹Σ⁺ excited state. As a result, theory also provides the reaction potential energy surfaces and BDEs that are in reasonable agreement with experiment.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

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

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1393033

Journal Information:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Vol. 120, Issue 8; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 29 works

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Activation of CH ₄ by Gas-Phase Mo ⁺ , and the Thermochemistry of Mo−ligand Complexes ^† Armentrout, P. B. The Journal of Physical Chemistry A, Vol. 110, Issue 27 https://doi.org/10.1021/jp056804o	journal	July 2006
The most reactive third-row transition metal: Guided ion beam and theoretical studies of the activation of methane by Ir+ Li, Feng-Xia; Zhang, Xiao-Guang; Armentrout, P. B. International Journal of Mass Spectrometry, Vol. 255-256 https://doi.org/10.1016/j.ijms.2006.02.021	journal	September 2006
Bonding in Cationic MCH ₂ ⁺ (M=K-La, Hf-Rn): A Theoretical Study on Periodic Trends Zhang, Xinhao; Schwarz, Helmut Chemistry - A European Journal, Vol. 16, Issue 20 https://doi.org/10.1002/chem.201000567	journal	April 2010
Positive ions of the first‐ and second‐row transition metal hydrides Pettersson, Lars G. M.; Bauschlicher, Charles W.; Langhoff, Stephen R. The Journal of Chemical Physics, Vol. 87, Issue 1 https://doi.org/10.1063/1.453594	journal	July 1987
Relationships between bond energies in coordinatively unsaturated and coordinatively saturated transition-metal complexes: a quantitative guide for single, double, and triple bonds Carter, Emily A.; Goddard, William A. The Journal of Physical Chemistry, Vol. 92, Issue 20 https://doi.org/10.1021/j100331a026	journal	October 1988
Three methods to measure RH bond energies Berkowitz, Joseph; Ellison, G. Barney; Gutman, David The Journal of Physical Chemistry, Vol. 98, Issue 11 https://doi.org/10.1021/j100062a009	journal	March 1994
Vacuum ultraviolet photoelectron spectroscopy of transient species. Part 18.—The cyclopropyl, isopropyl and n-propyl radicals Dyke, John; Ellis, Andrew; Jonathan, Neville J. Chem. Soc., Faraday Trans. 2, Vol. 81, Issue 10 https://doi.org/10.1039/f29858101573	journal	January 1985
Ionization potential of neutral atomic plutonium determined by laser spectroscopy Worden, Earl F.; Carlson, Lee R.; Johnson, Steve A. Journal of the Optical Society of America B, Vol. 10, Issue 11 https://doi.org/10.1364/JOSAB.10.001998	journal	January 1993
High temperature thermodynamic studies of some gaseous thorium fluorides Lau, K. H.; Brittain, R. D.; Hildenbrand, D. L. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456171	journal	January 1989
Redetermination of the thermochemistry of gaseous UF ₅ , UF ₂ , and UF Hildenbrand, D. L.; Lau, K. H. The Journal of Chemical Physics, Vol. 94, Issue 2 https://doi.org/10.1063/1.460000	journal	January 1991
Mass spectrometric studies of plutonium compounds at high temperatures. II. Enthalpy of sublimation of plutonium(III) fluoride and the dissociation energy of plutonium(I) fluoride Kent, R. A. Journal of the American Chemical Society, Vol. 90, Issue 21 https://doi.org/10.1021/ja01023a002	journal	October 1968

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Bond energy of ThN ⁺ : A guided ion beam and quantum chemical investigation of the reactions of thorium cation with N ₂ and NO Cox, Richard M.; Kafle, Arjun; Armentrout, P. B. The Journal of Chemical Physics, Vol. 151, Issue 3 https://doi.org/10.1063/1.5111534	journal	July 2019
Samarium cation (Sm ⁺ ) reactions with H ₂ , D ₂ , and HD: SmH ⁺ bond energy and mechanistic insights from guided ion beam and theoretical studies Demireva, Maria; Armentrout, P. B. The Journal of Chemical Physics, Vol. 149, Issue 16 https://doi.org/10.1063/1.5053758	journal	October 2018
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

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