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

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.

View Accepted Manuscript (DOE)

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

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

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1393033

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

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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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
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 dissociation energy of Au ₂ ⁺ : A guided ion beam and theoretical investigation Owen, Cameron J.; Keyes, Nicholas R.; Xie, Changjian The Journal of Chemical Physics, Vol. 150, Issue 17 https://doi.org/10.1063/1.5092957	journal	May 2019
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

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