Reactions of Th+ + H2, D2, and HD Studied by Guided Ion Beam Tandem Mass Spectrometry and Quantum Chemical Calculations
Abstract
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.
- Authors:
-
- Univ. of Utah, Salt Lake City, UT (United States)
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1393033
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
- Additional Journal Information:
- Journal Volume: 120; Journal Issue: 8; Journal ID: ISSN 1520-6106
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Cox, Richard M., Armentrout, P. B., and de Jong, Wibe A. Reactions of Th+ + H2, D2, and HD Studied by Guided Ion Beam Tandem Mass Spectrometry and Quantum Chemical Calculations. United States: N. p., 2015.
Web. doi:10.1021/acs.jpcb.5b08008.
Cox, Richard M., Armentrout, P. B., & de Jong, Wibe A. Reactions of Th+ + H2, D2, and HD Studied by Guided Ion Beam Tandem Mass Spectrometry and Quantum Chemical Calculations. United States. https://doi.org/10.1021/acs.jpcb.5b08008
Cox, Richard M., Armentrout, P. B., and de Jong, Wibe A. Mon .
"Reactions of Th+ + H2, D2, and HD Studied by Guided Ion Beam Tandem Mass Spectrometry and Quantum Chemical Calculations". United States. https://doi.org/10.1021/acs.jpcb.5b08008. https://www.osti.gov/servlets/purl/1393033.
@article{osti_1393033,
title = {Reactions of Th+ + H2, D2, and HD Studied by Guided Ion Beam Tandem Mass Spectrometry and Quantum Chemical Calculations},
author = {Cox, Richard M. and Armentrout, P. B. and de Jong, Wibe A.},
abstractNote = {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.},
doi = {10.1021/acs.jpcb.5b08008},
journal = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},
number = 8,
volume = 120,
place = {United States},
year = {Mon Sep 28 00:00:00 EDT 2015},
month = {Mon Sep 28 00:00:00 EDT 2015}
}
Web of Science
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