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Title: 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

Abstract

Kinetic energy dependent reactions of Th + with O 2 and CO are studied using a guided ion beam tandem mass spectrometer. The formation of ThO + in the reaction of Th + with O 2 is observed to be exothermic and barrierless with a reaction efficiency at low energies of k/k LGS = 1.21 ± 0.24 similar to the efficiency observed in ion cyclotron resonance experiments. Formation of ThO + and ThC + in the reaction of Th + with CO is endothermic in both cases. The kinetic energy dependent cross sections for formation of these product ions were evaluated to determine 0 K bond dissociation energies (BDEs) of D 0(Th +–O) = 8.57 ± 0.14 eV and D 0(Th +–C) = 4.82 ± 0.29 eV. The present value of D 0(Th +–O) is within experimental uncertainty of previously reported experimental values, whereas this is the first report of D 0(Th +–C). Both BDEs are observed to be larger than those of their transition metal congeners, TiL +, ZrL +, and HfL + (L = O and C), believed to be a result of lanthanide contraction. Additionally, the reactions were explored by quantum chemical calculations, including a full Feller-Peterson-Dixonmore » composite approach with correlation contributions up to coupled-cluster singles and doubles with iterative triples and quadruples (CCSDTQ) for ThC, ThC +, ThO, and ThO +, as well as more approximate CCSD with perturbative (triples) [CCSD(T)] calculations where a semi-empirical model was used to estimate spin-orbit energy contributions. In conclusion, the ThO + BDE is compared to other actinide (An) oxide cation BDEs and a simple model utilizing An+ promotion energies to the reactive state is used to estimate AnO + and AnC + BDEs. For AnO +, this model yields predictions that are typically within experimental uncertainty and performs better than density functional theory calculations presented previously.« less

Authors:
ORCiD logo [1];  [1];  [1];  [2]; ORCiD logo [2]
  1. Univ. of Utah, Salt Lake City, UT (United States). Dept. of Chemistry
  2. Washington State Univ., Pullman, WA (United States). Dept. of Chemistry
Publication Date:
Research Org.:
Univ. of Utah, Salt Lake City, UT (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1471100
Alternate Identifier(s):
OSTI ID: 1253063
Grant/Contract Number:  
SC0012249; FG02-12ER16329; SC0008501
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 18; 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

Citation Formats

Cox, Richard M., Citir, Murat, Armentrout, P. B., Battey, Samuel R., and Peterson, Kirk A. Bond energies of ThO+ and ThC+ : A guided ion beam and quantum chemical investigation of the reactions of thorium cation with O2 and CO. United States: N. p., 2016. Web. doi:10.1063/1.4948812.
Cox, Richard M., Citir, Murat, Armentrout, P. B., Battey, Samuel R., & Peterson, Kirk A. Bond energies of ThO+ and ThC+ : A guided ion beam and quantum chemical investigation of the reactions of thorium cation with O2 and CO. United States. doi:10.1063/1.4948812.
Cox, Richard M., Citir, Murat, Armentrout, P. B., Battey, Samuel R., and Peterson, Kirk A. Sat . "Bond energies of ThO+ and ThC+ : A guided ion beam and quantum chemical investigation of the reactions of thorium cation with O2 and CO". United States. doi:10.1063/1.4948812. https://www.osti.gov/servlets/purl/1471100.
@article{osti_1471100,
title = {Bond energies of ThO+ and ThC+ : A guided ion beam and quantum chemical investigation of the reactions of thorium cation with O2 and CO},
author = {Cox, Richard M. and Citir, Murat and Armentrout, P. B. and Battey, Samuel R. and Peterson, Kirk A.},
abstractNote = {Kinetic energy dependent reactions of Th+ with O2 and CO are studied using a guided ion beam tandem mass spectrometer. The formation of ThO+ in the reaction of Th+ with O2 is observed to be exothermic and barrierless with a reaction efficiency at low energies of k/kLGS = 1.21 ± 0.24 similar to the efficiency observed in ion cyclotron resonance experiments. Formation of ThO+ and ThC+ in the reaction of Th+ with CO is endothermic in both cases. The kinetic energy dependent cross sections for formation of these product ions were evaluated to determine 0 K bond dissociation energies (BDEs) of D0(Th+–O) = 8.57 ± 0.14 eV and D0(Th+–C) = 4.82 ± 0.29 eV. The present value of D0(Th+–O) is within experimental uncertainty of previously reported experimental values, whereas this is the first report of D0(Th+–C). Both BDEs are observed to be larger than those of their transition metal congeners, TiL+, ZrL+, and HfL+ (L = O and C), believed to be a result of lanthanide contraction. Additionally, the reactions were explored by quantum chemical calculations, including a full Feller-Peterson-Dixon composite approach with correlation contributions up to coupled-cluster singles and doubles with iterative triples and quadruples (CCSDTQ) for ThC, ThC+, ThO, and ThO+, as well as more approximate CCSD with perturbative (triples) [CCSD(T)] calculations where a semi-empirical model was used to estimate spin-orbit energy contributions. In conclusion, the ThO+ BDE is compared to other actinide (An) oxide cation BDEs and a simple model utilizing An+ promotion energies to the reactive state is used to estimate AnO+ and AnC+ BDEs. For AnO+, this model yields predictions that are typically within experimental uncertainty and performs better than density functional theory calculations presented previously.},
doi = {10.1063/1.4948812},
journal = {Journal of Chemical Physics},
number = 18,
volume = 144,
place = {United States},
year = {2016},
month = {5}
}

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