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

Abstract

Kinetic-energy dependent reactions of Th + with N 2 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 N 2 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 D 0(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]
  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)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division
OSTI Identifier:
1557672
Alternate Identifier(s):
OSTI ID: 1543055; OSTI ID: 1593392
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.
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. doi:10.1063/1.5111534.
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. doi:10.1063/1.5111534.
@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 = {2019},
month = {7}
}

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Multireference coupled‐cluster method using a single‐reference formalism
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Gas-Phase Oxidation Reactions of Neptunium and Plutonium Ions Investigated via Fourier Transform Ion Cyclotron Resonance Mass Spectrometry
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Thermochemical Data for Gaseous Monoxides
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Methane C−H Bond Activation by Gas-Phase Th + and U + : Reaction Mechanisms and Bonding Analysis
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Thermochemistry of the activation of N2 on iron cluster cations: Guided ion beam studies of the reactions of Fen+ (n=1–19) with N2
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Toward reliable density functional methods without adjustable parameters: The PBE0 model
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Correlation consistent basis sets for actinides. I. The Th and U atoms
journal, February 2015

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Ab Initio Molecular Dynamics Study of the Reaction between Th + and H 2 O
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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
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Matrix Infrared Spectra and Theoretical Studies of Thorium Oxide Species: ThO x and Th 2 O y
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Reaction of Sc + , Ti + , and V + with CO. MC + and MO + bond energies
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Oxidation Reactions of Lanthanide Cations with N 2 O and O 2 :  Periodicities in Reactivity
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Computed Vibrational Frequencies of Actinide Oxides AnO 0/+/2+ and AnO 2 0/+/2+ (An = Th, Pa, U, Np, Pu, Am, Cm)
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Rate coefficients for oxidation of Ti + and Th + by O 2 and NO at low energies
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Guided ion beam studies of the reactions of Con+ (n=1–18) with N2: Cobalt cluster mononitride and dinitride bond energies
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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

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Why is hafnium so unreactive?
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Reactions of Fe+, Co+, and Ni+ with Silane. Electronic State Effects, Comparison to Reactions with Methane, and M+-SiHx (x = 0-3) Bond Energies
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Parametrization of kinetic energy dependences of ion–polar molecule collision rate constants by trajectory calculations
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Formulation and implementation of a relativistic unrestricted coupled‐cluster method including noniterative connected triples
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988


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

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Nitric Oxide as an Electron Donor, an Atom Donor, an Atom Acceptor, and a Ligand in Reactions with Atomic Transition-Metal and Main-Group Cations in the Gas Phase
journal, December 2005

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