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Guided Ion Beam Studies of the Thorium Monocarbonyl Cation Bond Dissociation Energy and Theoretical Unveiling of Different Isomers of [Th,O,C] + and Their Rearrangement Mechanism

Journal Article · · Inorganic Chemistry
 [1];  [1];  [2];  [2]
  1. Department of Chemistry, University of Utah, 315 S 1400 E Rm 2020, Salt Lake City, Utah 84112, United States
  2. Department of Chemistry, Washington State University, P.O. Box 644630, Pullman, Washington 99164, United States
+ Show Author Affiliations

Not provided.

Research Organization:
Washington State Univ., Pullman, WA (United States); Univ. of Utah, Salt Lake City, UT (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0008501; SC0012249
OSTI ID:
1851083
Journal Information:
Inorganic Chemistry, Vol. 60, Issue 14; ISSN 0020-1669
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English

References (94)

Carbon-Monoxide Oxidation over Catalysts Prepared by in-Situ Activation of Amorphous Gold-Silver-Zirconium and Gold-Iron-Zirconium Alloys February 1995
Mechanistic features of catalytic carbon monoxide hydrogenation reactions December 1979
The Cost of Recovering Uranium from Seawater by a Braided Polymer Adsorbent System May 2013
Characterization and remediation of soils contaminated with uranium April 2009
Recent advances in computational actinoid chemistry January 2012
Thoria and inert matrix fuels for a sustainable nuclear power November 2008
Abundant thorium as an alternative nuclear fuel September 2013
Activation of CH 4 by Th + as Studied by Guided Ion Beam Mass Spectrometry and Quantum Chemistry March 2015
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 May 2016
Activation of Water by Thorium Cation: A Guided Ion Beam and Quantum Chemical Study April 2019
Bond energy of ThN + : A guided ion beam and quantum chemical investigation of the reactions of thorium cation with N 2 and NO July 2019
Threshold Collision-Induced Dissociation of Hydrated Thorium(IV) Trihydroxide Cation: Experimental and Theoretical Investigation of the Binding Energies for Th(OH) 3 + (H 2 O) n Complexes ( n = 1–4) March 2020
Guided Ion Beam and Quantum Chemical Investigation of the Thermochemistry of Thorium Dioxide Cations: Thermodynamic Evidence for Participation of f Orbitals in Bonding February 2020
Mechanism and Energetics of the Hydrolysis of Th + To Form Th(OD) 3 + : Guided Ion Beam and Theoretical Studies of ThO + , ThO 2 + , and OThOD + Reacting with D 2 O June 2019
Reactions of Th Atoms with CO:  The First Thorium Carbonyl Complex and an Unprecedented Bent Triplet Insertion Product December 1999
Reaction of Laser-Ablated Uranium Atoms with CO:  Infrared Spectra of the CUO, CUO - , OUCCO, (η 2 -C 2 )UO 2 , and U(CO) x ( x = 1−6) Molecules in Solid Neon October 1999
A Combined Theoretical and Experimental Study of the Reaction Products of Laser-Ablated Thorium Atoms with CO:  First Identification of the CThO, CThO - , OThCCO, OTh(η 3 -CCO), and Th(CO) n ( n = 1−6) Molecules October 2001
Noble Gas−Actinide Complexes of the CUO Molecule with Multiple Ar, Kr, and Xe Atoms in Noble-Gas Matrices March 2003
Infrared Spectroscopy of Extreme Coordination: The Carbonyls of U + and UO 2 + November 2010
Octacarbonyl Ion Complexes of Actinides [An(CO) 8 ] +/− (An=Th, U) and the Role of f Orbitals in Metal–Ligand Bonding August 2019
Development of NIST Atomic Databases and Online Tools September 2020
Collision‐induced dissociation of Fe + n ( n =2–10) with Xe: Ionic and neutral iron binding energies May 1989
Reactions of N+4 with rare gases from thermal to 10eV center-of-mass energy: collision-induced dissociation, charge transfer and ligand exchange June 1991
Collision-induced dissociation of MO+ and MO2+ (M=Ta and W): Metal oxide and dioxide cation bond energies December 2011
Sequential bond energies of chromium carbonyls (Cr(CO)x+, x = 1-6) July 1993
Sequential bond energies of iron carbonyl Fe(CO)x+ (x = 1-5): systematic effects on collision-induced dissociation measurements November 1991
Reactions of scandium oxide (ScO+), titanium oxide (TiO+) and vanadyl (VO+) with deuterium: M+-OH bond energies and effects of spin conservation January 1993
State-Specific Reactions of Fe+(a6D,a4F) with D2O and Reactions of FeO+ with D2 June 1994
Integral cross sections for ion—molecule reactions. I. The guided beam technique June 1974
Translational energy dependence of Ar + +XY→ArX + +Y (XY=H 2 ,D 2 ,HD) from thermal to 30 eV c.m. July 1985
Collision-induced dissociation of vanadium monoxide ion October 1986
Solvation of Transition Metal Ions by Water. Sequential Binding Energies of M+(H2O)x (x = 1-4) for M = Ti to Cu Determined by Collision-Induced Dissociation April 1994
Effect of internal excitation on the collision-induced dissociation and reactivity of Co 2 + March 1990
Scintillation Type Mass Spectrometer Ion Detector March 1960
Guided ion beam study of collision-induced dissociation dynamics: integral and differential cross sections July 2001
Doppler Broadening in Beam Experiments September 1971
Negative ion–molecule reactions of ozone and their implications on the thermochemistry of O3− January 1978
Reaction mechanisms and thermochemistry of vanadium ions with ethane, ethene and ethyne April 1986
Stepwise solvation enthalpies of protonated water clusters: collision-induced dissociation as an alternative to equilibrium studies December 1993
Density‐functional thermochemistry. III. The role of exact exchange April 1993
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density January 1988
A new mixing of Hartree–Fock and local density‐functional theories January 1993
Note on an Approximation Treatment for Many-Electron Systems October 1934
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples February 1982
Quadratic configuration interaction. A general technique for determining electron correlation energies November 1987
An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations December 1988
Is coupled cluster singles and doubles (CCSD) more computationally intensive than quadratic configuration interaction (QCISD)? April 1989
Reactions of Th + + H 2 , D 2 , and HD Studied by Guided Ion Beam Tandem Mass Spectrometry and Quantum Chemical Calculations October 2015
Energy‐adjusted pseudopotentials for the actinides. Parameter sets and test calculations for thorium and thorium monoxide May 1994
Basis Set Exchange:  A Community Database for Computational Sciences March 2007
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions January 1980
Correlation consistent basis sets for actinides. I. The Th and U atoms February 2015
Relativistic Small-Core Pseudopotentials for Actinium, Thorium, and Protactinium March 2014
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen January 1989
Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267] December 2005
Ab initio total atomization energies of small molecules — towards the basis set limit September 1996
Matrix Infrared Spectra and Theoretical Studies of Thorium Oxide Species: ThO x and Th 2 O y December 2011
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 June 2013
Properties of ThF x from Infrared Spectra in Solid Argon and Neon with Supporting Electronic Structure and Thermochemical Calculations March 2014
A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures November 2008
Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges January 2012
Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies April 2012
A fifth-order perturbation comparison of electron correlation theories May 1989
Quantum electrodynamical corrections to the fine structure of helium January 1974
Revision of the Douglas-Kroll transformation June 1989
The generalized Douglas–Kroll transformation November 2002
Parallel Douglas–Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas–Kroll contracted basis sets January 2001
Correlation consistent basis sets for actinides. II. The atoms Ac and Np–Lr August 2017
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions May 1992
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 December 2002
Coupled cluster theory for high spin, open shell reference wave functions October 1993
Erratum: “Coupled cluster theory for high spin, open shell reference wave functions” [ J. Chem. Phys. 99 , 5219 (1993)] February 2000
Molpro: a general-purpose quantum chemistry program package: Molpro July 2011
The Molpro quantum chemistry package April 2020
The generalized active space concept for the relativistic treatment of electron correlation. III. Large-scale configuration interaction and multiconfiguration self-consistent-field four-component methods with application to UO2 March 2006
The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application August 2003
Passing the one-billion limit in full configuration-interaction (FCI) calculations June 1990
An exact separation of the spin‐free and spin‐dependent terms of the Dirac–Coulomb–Breit Hamiltonian February 1994
Search for effective local model potentials for simulation of quantum electrodynamic effects in relativistic calculations March 2003
The full CCSDT model for molecular electronic structure June 1987
The coupled‐cluster single, double, and triple excitation model for open‐shell single reference functions October 1990
Noniterative energy corrections through fifth-order to the coupled cluster singles and doubles method April 1998
Understanding heterolytic bond cleavage October 1992
On the electrostatic bonding of carbonyl to the monocations of the first-row transition elements March 1989
Microwave Spectroscopy in the Region from Two to Three Millimeters April 1950
Molecular Spectra and Molecular Structure January 1979
586. Olefin co-ordination compounds. Part III. Infra-red spectra and structure: attempted preparation of acetylene complexes January 1953
Natural hybrid orbitals September 1980
Spectroscopic and Theoretical Investigations of Vibrational Frequencies in Binary Unsaturated Transition-Metal Carbonyl Cations, Neutrals, and Anions July 2001
Spectroscopy of the ground and low-lying excited states of ThO+ February 2006
Sequential bond energies of Ti(CO) + x , x = 1-7 May 1996
On the dissociation energies and bonding in NiCO+ and TiCO+ September 1988
Theoretical studies of the first‐ and second‐row transition‐metal mono‐ and dicarbonyl positive ions July 1990
Electronic and geometric structure of the 3d-transition metal monocarbonyls MCO, M=Sc, Ti, V, and Cr August 2005

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