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Title: Guided Ion Beam and Quantum Chemical Investigation of the Thermochemistry of Thorium Dioxide Cations: Thermodynamic Evidence for Participation of f Orbitals in Bonding

Abstract

Kinetic energy dependent reactions of ThO+ with O2 are studied using a guided ion beam tandem mass spectrometer. The formation of ThO2+ in the reaction of ThO+ with O2 is observed to be slightly endothermic and also exhibits two obvious features in the cross section. These kinetic energy dependent cross sections were modeled to determine a 0 K bond dissociation energy of D0(OTh+- O) = 4.94 ± 0.06 eV. This value is slightly larger but within experimental uncertainty of less precise previously reported experimental values. The higher energy feature in the ThO2 + cross section was also analyzed and suggests formation of an excited state of the product ion lying 3.1 ± 0.2 eV above the ground state. Additionally, the thermochemistry of ThO2 + was explored by quantum chemical calculations, including a full Feller-Peterson-Dixon (FPD) composite approach with correlation contributions up to CCSDT(Q) and four-component spin-orbit corrections, as well as more approximate CCSD(T) calculations including semiempirical estimates of spin-orbit energy contributions. The FPD approach predicts D0(OTh+-O) = 4.87 ± 0.04 eV, in good agreement with the experimental value. Analogous FPD results for ThO+, ThO, and ThO2 are also presented, including ionization energies for both ThO and ThO2. The ThO2 +more » bond energy is larger than those of its transition metal congeners, TiO2 + and ZrO2 +, which can be attributed partially to an actinide contraction, but also to contributions from the participation of f orbitals on thorium that are unavailable to the transition metal systems.« less

Authors:
ORCiD logo [1]; ORCiD logo [2]
+ Show Author Affiliations
  1. Univ. of Utah, Salt Lake City, UT (United States)
  2. Washington State Univ., Pullman, WA (United States)
Publication Date:
Research Org.:
Univ. of Utah, Salt Lake City, UT (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1604146
Grant/Contract Number:  
SC0012249; SC0008501
Resource Type:
Accepted Manuscript
Journal Name:
Inorganic Chemistry
Additional Journal Information:
Journal Volume: 59; Journal Issue: 5; Journal ID: ISSN 0020-1669
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Bond cleavage; Chemical reactions; Energy; Basis sets; Ions

Citation Formats

Armentrout, P. B., and Peterson, Kirk A. Guided Ion Beam and Quantum Chemical Investigation of the Thermochemistry of Thorium Dioxide Cations: Thermodynamic Evidence for Participation of f Orbitals in Bonding. United States: N. p., 2020. Web. doi:10.1021/acs.inorgchem.9b03488.
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Armentrout, P. B., & Peterson, Kirk A. Guided Ion Beam and Quantum Chemical Investigation of the Thermochemistry of Thorium Dioxide Cations: Thermodynamic Evidence for Participation of f Orbitals in Bonding. United States. https://doi.org/10.1021/acs.inorgchem.9b03488
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Armentrout, P. B., and Peterson, Kirk A. Fri . "Guided Ion Beam and Quantum Chemical Investigation of the Thermochemistry of Thorium Dioxide Cations: Thermodynamic Evidence for Participation of f Orbitals in Bonding". United States. https://doi.org/10.1021/acs.inorgchem.9b03488. https://www.osti.gov/servlets/purl/1604146.
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@article{osti_1604146,
title = {Guided Ion Beam and Quantum Chemical Investigation of the Thermochemistry of Thorium Dioxide Cations: Thermodynamic Evidence for Participation of f Orbitals in Bonding},
author = {Armentrout, P. B. and Peterson, Kirk A.},
abstractNote = {Kinetic energy dependent reactions of ThO+ with O2 are studied using a guided ion beam tandem mass spectrometer. The formation of ThO2+ in the reaction of ThO+ with O2 is observed to be slightly endothermic and also exhibits two obvious features in the cross section. These kinetic energy dependent cross sections were modeled to determine a 0 K bond dissociation energy of D0(OTh+- O) = 4.94 ± 0.06 eV. This value is slightly larger but within experimental uncertainty of less precise previously reported experimental values. The higher energy feature in the ThO2 + cross section was also analyzed and suggests formation of an excited state of the product ion lying 3.1 ± 0.2 eV above the ground state. Additionally, the thermochemistry of ThO2 + was explored by quantum chemical calculations, including a full Feller-Peterson-Dixon (FPD) composite approach with correlation contributions up to CCSDT(Q) and four-component spin-orbit corrections, as well as more approximate CCSD(T) calculations including semiempirical estimates of spin-orbit energy contributions. The FPD approach predicts D0(OTh+-O) = 4.87 ± 0.04 eV, in good agreement with the experimental value. Analogous FPD results for ThO+, ThO, and ThO2 are also presented, including ionization energies for both ThO and ThO2. The ThO2 + bond energy is larger than those of its transition metal congeners, TiO2 + and ZrO2 +, which can be attributed partially to an actinide contraction, but also to contributions from the participation of f orbitals on thorium that are unavailable to the transition metal systems.},
doi = {10.1021/acs.inorgchem.9b03488},
journal = {Inorganic Chemistry},
number = 5,
volume = 59,
place = {United States},
year = {Fri Feb 21 00:00:00 EST 2020},
month = {Fri Feb 21 00:00:00 EST 2020}
}
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  • DOI: 10.1007/s00214-011-1079-5

Gas-Phase Oxidation Reactions of Neptunium and Plutonium Ions Investigated via Fourier Transform Ion Cyclotron Resonance Mass Spectrometry
journal, August 2002

  • Santos, Marta; Marçalo, Joaquim; Pires de Matos, António
  • The Journal of Physical Chemistry A, Vol. 106, Issue 31
  • DOI: 10.1021/jp025733f

The Thermodynamic Properties of the f -Elements and their Compounds. Part 2. The Lanthanide and Actinide Oxides
journal, March 2014

  • Konings, Rudy J. M.; Beneš, Ondrej; Kovács, Attila
  • Journal of Physical and Chemical Reference Data, Vol. 43, Issue 1
  • DOI: 10.1063/1.4825256

Natural hybrid orbitals
journal, September 1980

  • Foster, J. P.; Weinhold, F.
  • Journal of the American Chemical Society, Vol. 102, Issue 24
  • DOI: 10.1021/ja00544a007

Oxidation of CO and reduction of CO2 by gas phase Zr+, ZrO+, and ZrO2+
journal, April 1999

Correlation consistent basis sets for actinides. I. The Th and U atoms
journal, February 2015

  • Peterson, Kirk A.
  • The Journal of Chemical Physics, Vol. 142, Issue 7
  • DOI: 10.1063/1.4907596

Ab Initio Molecular Dynamics Study of the Reaction between Th + and H 2 O †
journal, August 2010

  • Zhou, Jia; Schlegel, H. Bernhard
  • The Journal of Physical Chemistry A, Vol. 114, Issue 33
  • DOI: 10.1021/jp912098w

Collision-induced dissociation of MO+ and MO2+ (M=Ta and W): Metal oxide and dioxide cation bond energies
journal, December 2011

  • Hinton, Christopher S.; Citir, Murat; Manard, Manuel
  • International Journal of Mass Spectrometry, Vol. 308, Issue 2-3
  • DOI: 10.1016/j.ijms.2011.06.011

Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited
journal, December 2002

  • Peterson, Kirk A.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 117, Issue 23
  • DOI: 10.1063/1.1520138

Matrix Infrared Spectra and Theoretical Studies of Thorium Oxide Species: ThO x and Th 2 O y
journal, December 2011

  • Andrews, Lester; Gong, Yu; Liang, Binyong
  • The Journal of Physical Chemistry A, Vol. 115, Issue 50
  • DOI: 10.1021/jp208926m

Reaction of Sc + , Ti + , and V + with CO. MC + and MO + bond energies
journal, September 1991

  • Clemmer, D. E.; Elkind, J. L.; Aristov, N.
  • The Journal of Chemical Physics, Vol. 95, Issue 5
  • DOI: 10.1063/1.460844

Reactions of Gaseous Molecule Ions with Gaseous Molecules. V. Theory
journal, August 1958

  • Gioumousis, George; Stevenson, D. P.
  • The Journal of Chemical Physics, Vol. 29, Issue 2
  • DOI: 10.1063/1.1744477

Computed Vibrational Frequencies of Actinide Oxides AnO 0/+/2+ and AnO 2 0/+/2+ (An = Th, Pa, U, Np, Pu, Am, Cm)
journal, June 2011

  • Kovács, Attila; Konings, Rudy J. M.
  • The Journal of Physical Chemistry A, Vol. 115, Issue 24
  • DOI: 10.1021/jp202538k

Sequential bond energies of iron carbonyl Fe(CO)x+ (x = 1-5): systematic effects on collision-induced dissociation measurements
journal, November 1991

  • Schultz, Richard H.; Crellin, Kevin C.; Armentrout, P. B.
  • Journal of the American Chemical Society, Vol. 113, Issue 23
  • DOI: 10.1021/ja00023a003

Rate coefficients for oxidation of Ti + and Th + by O 2 and NO at low energies
journal, December 1974

  • Johnsen, Rainer; Castell, F. R.; Biondi, Manfred A.
  • The Journal of Chemical Physics, Vol. 61, Issue 12
  • DOI: 10.1063/1.1681894

Kinetic energy dependence of ion–molecule reactions: guided ion beams and threshold measurements
journal, December 2000

Potential Energy Surface for Activation of Methane by Pt + :  A Combined Guided Ion Beam and DFT Study
journal, June 2001

  • Zhang, Xiao-Guang; Liyanage, Rohana; Armentrout, P. B.
  • Journal of the American Chemical Society, Vol. 123, Issue 23
  • DOI: 10.1021/ja010382o

Reliable Potential Energy Surfaces for the Reactions of H 2 O with ThO 2 , PaO 2 + , UO 2 2+ , and UO 2 +
journal, November 2015

  • Vasiliu, Monica; Peterson, Kirk A.; Gibson, John K.
  • The Journal of Physical Chemistry A, Vol. 119, Issue 46
  • DOI: 10.1021/acs.jpca.5b08618

Mass spectrometric study of the thermochemistry of gaseous EuTiO 3 and TiO 2
journal, August 1985

  • Balducci, G.; Gigli, G.; Guido, M.
  • The Journal of Chemical Physics, Vol. 83, Issue 4
  • DOI: 10.1063/1.449377

Formulation and implementation of a relativistic unrestricted coupled‐cluster method including noniterative connected triples
journal, November 1996

  • Visscher, Lucas; Lee, Timothy J.; Dyall, Kenneth G.
  • The Journal of Chemical Physics, Vol. 105, Issue 19
  • DOI: 10.1063/1.472655

Activation of Carbon Dioxide:  Gas-Phase Reactions of Y + , YO + , and YO 2 + with CO and CO 2
journal, January 1999

  • Sievers, M. R.; Armentrout, P. B.
  • Inorganic Chemistry, Vol. 38, Issue 2
  • DOI: 10.1021/ic981117f

An efficient linear-scaling CCSD(T) method based on local natural orbitals
journal, September 2013

  • Rolik, Zoltán; Szegedy, Lóránt; Ladjánszki, István
  • The Journal of Chemical Physics, Vol. 139, Issue 9
  • DOI: 10.1063/1.4819401

Bond energy of ThN + : A guided ion beam and quantum chemical investigation of the reactions of thorium cation with N 2 and NO
journal, July 2019

  • Cox, Richard M.; Kafle, Arjun; Armentrout, P. B.
  • The Journal of Chemical Physics, Vol. 151, Issue 3
  • DOI: 10.1063/1.5111534

A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures
journal, November 2008

  • Feller, David; Peterson, Kirk A.; Dixon, David A.
  • The Journal of Chemical Physics, Vol. 129, Issue 20
  • DOI: 10.1063/1.3008061
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