Bond energies of ThO+ and ThC+ : A guided ion beam and quantum chemical investigation of the reactions of thorium cation with O2 and CO

Cox, Richard M.; Citir, Murat; Armentrout, P. B.; Battey, Samuel R.; Peterson, Kirk A.

doi:10.1063/1.4948812

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

Abstract

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/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 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⁺,more »« less

Authors:

^[1]; Citir, Murat ^[1]; Armentrout, P. B. ^[1]; Battey, Samuel R. ^[2];

^[2]

Univ. of Utah, Salt Lake City, UT (United States). Dept. of Chemistry
Washington State Univ., Pullman, WA (United States). Dept. of Chemistry

Publication Date:: Sat May 14 00:00:00 EDT 2016

Research Org.:: Univ. of Utah, Salt Lake City, UT (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

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.

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                    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.  https://doi.org/10.1063/1.4948812

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                    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.  https://doi.org/10.1063/1.4948812.  https://www.osti.gov/servlets/purl/1471100.

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@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         = {Sat May 14 00:00:00 EDT 2016},

  month        = {Sat May 14 00:00:00 EDT 2016}

}

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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 O2 and CO

Abstract

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Coupled cluster theory for high spin, open shell reference wave functions
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A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
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Reactions of Pt+ with H2, D2, and HD: Effect of lanthanide contraction on reactivity and thermochemistry
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Thorium Fluorides ThF, ThF ₂ , ThF ₃ , ThF ₄ , ThF ₃ (F ₂ ), and ThF ₅ ^– Characterized by Infrared Spectra in Solid Argon and Electronic Structure and Vibrational Frequency Calculations
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Kinetic energy dependence of Al ⁺ +O ₂ →AlO ⁺ +O
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Evaluated Gas Phase Basicities and Proton Affinities of Molecules; Heats of Formation of Protonated Molecules
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Reactions of Hf+, Ta+, and W+ with O2 and CO: Metal carbide and metal oxide cation bond energies
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Energy‐adjusted pseudopotentials for the actinides. Parameter sets and test calculations for thorium and thorium monoxide
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A Comparative Study of Oxo-Ligand Effects in the Gas-Phase Chemistry of Atomic Lanthanide and Actinide Cations
journal, July 1997

Explicitly correlated composite thermochemistry of transition metal species
journal, September 2013

A new mixing of Hartree–Fock and local density‐functional theories
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Gas-Phase Energetics of Actinide Oxides: An Assessment of Neutral and Cationic Monoxides and Dioxides from Thorium to Curium ^†
journal, November 2009

Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267]
journal, December 2005

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
journal, July 2007

Resonant two-photon ionization spectroscopy of jet-cooled OsN: 520–418 nm
journal, September 2011

Collision-induced dissociation of UO+ and UO+2
journal, August 1980

Activation of Methane by Os ⁺ : Guided-Ion-Beam and Theoretical Studies
journal, August 2013

Reactions of Y ⁺ , Zr ⁺ , Nb ⁺ , and Mo ⁺ with H ₂ , HD, and D ₂
journal, January 1996

Translational energy dependence of Ar ⁺ +XY→ArX ⁺ +Y (XY=H ₂ ,D ₂ ,HD) from thermal to 30 eV c.m.
journal, July 1985

A THERMODYNAMIC STUDY OF THE THORIUM—OXYGEN SYSTEM AT HIGH TEMPERATURES ¹
journal, April 1963

Gas-Phase Methane Activation by the Ac ⁺ −Pu ⁺ Ions: Theoretical Insights into the Role of 5f Electrons/Orbitals in Early Actinide Chemistry
journal, June 2009

A new implementation of the full CCSDT model for molecular electronic structure
journal, November 1988

The most reactive third-row transition metal: Guided ion beam and theoretical studies of the activation of methane by Ir+
journal, September 2006

Kinetic energy dependence of the reactions of Ru ⁺ , Rh ⁺ , Pd ⁺ , and Ag ⁺ with O ₂
journal, July 1995

Guided ion beam study of collision-induced dissociation dynamics: integral and differential cross sections
journal, July 2001

Thermochemical properties of gaseous ZrO and ZrO ₂
journal, August 1975

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988

Gas-Phase Reactions of Hydrocarbons with An ⁺ and AnO ⁺ (An = Th, Pa, U, Np, Pu, Am, Cm): The Active Role of 5f Electrons in Organoprotactinium Chemistry
journal, July 2007

Theory of translationally driven reactions
journal, April 1979

Thermochemistry and Structures of CoC3H6+: Metallacycle and Metal-Alkene Isomers
journal, September 1994

Role of Atomic Electronics in f-Element Bond Formation: Bond Energies of Lanthanide and Actinide Oxide Molecules
journal, October 2003

Bond Energy of IrO ⁺ : Guided Ion-Beam and Theoretical Studies of the Reaction of Ir ⁺ ( ⁵ F) with O ₂
journal, July 2013

The bond energy of ReO ⁺ : Guided ion-beam and theoretical studies of the reaction of Re ⁺ ( ⁷ S) with O ₂
journal, August 2013

The coupled‐cluster single, double, and triple excitation model for open‐shell single reference functions
journal, October 1990

Orbital Radii of Atoms and Ions
journal, June 1965

Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas–Kroll–Hess transformation up to arbitrary order
journal, January 2004

The open-shell restricted Hartree—Fock singles and doubles coupled-cluster method including triple excitations CCSD (T): application to C+3
journal, January 1991

A thermodynamic study of the gaseous thorium carbides, ThC, ThC ₂ , ThC ₃ , ThC ₄ , ThC ₅ , and ThC ₆
journal, February 1980

First ionization potentials of some refractory oxide vapors
journal, February 1974

Search for effective local model potentials for simulation of quantum electrodynamic effects in relativistic calculations
journal, March 2003

Relativistic Small-Core Pseudopotentials for Actinium, Thorium, and Protactinium
journal, March 2014

Parallel Douglas–Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas–Kroll contracted basis sets
journal, January 2001

Molecular Spectra and Molecular Structure
book, January 1979

Reactions of U+ and UO+ with O2, CO, CO2, COS, CS2 and D2O
journal, August 1980

State-Specific Reactions of Fe+(a6D,a4F) with D2O and Reactions of FeO+ with D2
journal, June 1994

Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials
journal, January 2003

Guided Ion Beam Studies of the Reactions of Group 3 Metal Ions (Sc+, Y+, La+, and Lu+) with Silane. Electronic State Effects, Comparison to Reactions with Methane, and M+-SiHx (x = 0-3) Bond Energies
journal, April 1995

Formulation and implementation of the relativistic Fock-space coupled cluster method for molecules
journal, December 2001

Spectroscopy and Structure of the Simplest Actinide Bonds
journal, October 2014

The full CCSDT model for molecular electronic structure
journal, June 1987

Gas-Phase Chemistry of Bare and Oxo-Ligated Protactinium Ions: A Contribution to a Systematic Understanding of Actinide Chemistry
journal, November 2002

Revised ionization energies of the neutral actinides
journal, May 1974

Two-Component Spin-orbit Effective Core Potential Calculations with an All-electron Relativistic Program DIRAC
journal, March 2012

How accurate are electronic structure methods for actinoid chemistry?
journal, March 2011

Doppler Broadening in Beam Experiments
journal, September 1971

Ab initio total atomization energies of small molecules — towards the basis set limit
journal, September 1996

Mechanistic Aspects of the Reaction of Th ⁺ and Th ²⁺ with Water in the Gas Phase
journal, March 2008

Metal oxide and carbide thermochemistry of Y ⁺ , Zr ⁺ , Nb ⁺ , and Mo ⁺
journal, October 1996

Higher excitations in coupled-cluster theory
journal, August 2001

Determination of the first ionization potential of actinide elements by resonance ionization mass spectroscopy
journal, June 1997

Reaction mechanisms and thermochemistry of vanadium ions with ethane, ethene and ethyne
journal, April 1986

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

Mass‐Spectrometric Evidence for the Molecules UC and CeC and Predicted Stability of Diatomic Carbides of Electropositive Transition Metals
journal, March 1969

Mass spectrometric studies of gaseous ThO and ThO ₂
journal, August 1974

Quantum electrodynamical corrections to the fine structure of helium
journal, January 1974

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
journal, January 1980

Observation and atomization energies of the gaseous uranium carbides, UC, UC2, UC3, UC4, UC5, and UC6 by high temperature mass spectrometry
journal, January 1979

Reactions of N+4 with rare gases from thermal to 10eV center-of-mass energy: collision-induced dissociation, charge transfer and ligand exchange
journal, June 1991

Properties of ThF _x from Infrared Spectra in Solid Argon and Neon with Supporting Electronic Structure and Thermochemical Calculations
journal, March 2014

Dehydrogenation of Methane by Gas-Phase Th, Th ⁺ , and Th ²⁺ : Theoretical Insights into Actinide Chemistry
journal, September 2010