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Title: Bond energy of ThN+: A guided ion beam and quantum chemical investigation of the reactions of thorium cation with N2 and NO

Abstract

Kinetic-energy dependent reactions of Th+ with N2 and NO are studied using a guided ion beam tandem mass spectrometer. The formation of ThO+ in the reaction of Th+ with NO is observed to be exothermic and barrierless with a reaction efficiency at low energies of 0.91 ± 0.18. Formation of ThN+ in the reactions of Th+ with N2 and NO is endothermic in both cases. The kinetic-energy dependent cross sections for formation of this product ion were evaluated to determine a 0 K bond dissociation energy (BDE) of D0(Th+–N) = 6.51 ± 0.08 eV, the first direct measurement of this BDE. Additionally, the reactions were explored by quantum chemical calculations, including a full Feller-Peterson-Dixon composite approach with correlation contributions up to CCSDTQ for ThN and ThN+, as well as more approximate CCSD(T) calculations where a semiempirical model was used to estimate spin-orbit energy contributions. As a result, the ThN+ BDE is found to be larger than those of the transition metal congeners, TiN+ along with estimated values for ZrN+ and HfN+, believed to be a result of the actinide contraction.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [3]
+ Show Author Affiliations
  1. Univ. of Utah, Salt Lake City, UT (United States); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
  2. Univ. of Utah, Salt Lake City, UT (United States)
  3. Washington State Univ., Pullman, WA (United States)
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Univ. of Utah, Salt Lake City, UT (United States); Washington State Univ., Pullman, WA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division
OSTI Identifier:
1557672
Alternate Identifier(s):
OSTI ID: 1543055; OSTI ID: 1593392; OSTI ID: 1658387
Grant/Contract Number:  
SC0008501; SC0012249; AC05-76RL01830
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 151; Journal Issue: 3; 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; Actinide chemistry; bond activation; gas-phase ion chemistry; tandem mass spectrometry; thermodynamics

Citation Formats

Cox, Richard M., Kafle, Arjun, Armentrout, P. B., and Peterson, Kirk A. Bond energy of ThN+: A guided ion beam and quantum chemical investigation of the reactions of thorium cation with N2 and NO. United States: N. p., 2019. Web. doi:10.1063/1.5111534.
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Cox, Richard M., Kafle, Arjun, Armentrout, P. B., & Peterson, Kirk A. Bond energy of ThN+: A guided ion beam and quantum chemical investigation of the reactions of thorium cation with N2 and NO. United States. https://doi.org/10.1063/1.5111534
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Cox, Richard M., Kafle, Arjun, Armentrout, P. B., and Peterson, Kirk A. Thu . "Bond energy of ThN+: A guided ion beam and quantum chemical investigation of the reactions of thorium cation with N2 and NO". United States. https://doi.org/10.1063/1.5111534. https://www.osti.gov/servlets/purl/1557672.
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@article{osti_1557672,
title = {Bond energy of ThN+: A guided ion beam and quantum chemical investigation of the reactions of thorium cation with N2 and NO},
author = {Cox, Richard M. and Kafle, Arjun and Armentrout, P. B. and Peterson, Kirk A.},
abstractNote = {Kinetic-energy dependent reactions of Th+ with N2 and NO are studied using a guided ion beam tandem mass spectrometer. The formation of ThO+ in the reaction of Th+ with NO is observed to be exothermic and barrierless with a reaction efficiency at low energies of 0.91 ± 0.18. Formation of ThN+ in the reactions of Th+ with N2 and NO is endothermic in both cases. The kinetic-energy dependent cross sections for formation of this product ion were evaluated to determine a 0 K bond dissociation energy (BDE) of D0(Th+–N) = 6.51 ± 0.08 eV, the first direct measurement of this BDE. Additionally, the reactions were explored by quantum chemical calculations, including a full Feller-Peterson-Dixon composite approach with correlation contributions up to CCSDTQ for ThN and ThN+, as well as more approximate CCSD(T) calculations where a semiempirical model was used to estimate spin-orbit energy contributions. As a result, the ThN+ BDE is found to be larger than those of the transition metal congeners, TiN+ along with estimated values for ZrN+ and HfN+, believed to be a result of the actinide contraction.},
doi = {10.1063/1.5111534},
journal = {Journal of Chemical Physics},
number = 3,
volume = 151,
place = {United States},
year = {Thu Jul 18 00:00:00 EDT 2019},
month = {Thu Jul 18 00:00:00 EDT 2019}
}
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https://doi.org/10.1063/1.5111534
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Figures / Tables:

FIG. 1 FIG. 1: Absolute cross sections for reaction of Th+ + N2 as a function of kinetic energy in the laboratory (upper x-axis) and center-of-mass (lower x-axis) frames. Lines show the model cross sections of Eq. (2), convoluted over the reactant internal and kinetic energy distributions (solid lines) and unconvoluted (dashedmore » lines). The inset shows the data and models expanded by a factor of 10 and offset from zero by 0.2 Å2. The arrow shows D0(N–N) = 9.75 eV.« less
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