Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Hydrolysis Reactions of the High Oxidation State Dimers Th 2 O 4 , Pa 2 O 5 , U 2 O 6 , and Np 2 O 6 . A Computational Study

Journal Article · · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
 [1];  [2];  [2]
  1. Department of Chemistry and Biochemistry, The University of Alabama, Shelby Hall, Tuscaloosa, Alabama 35487-0336, United States; OSTI
  2. Department of Chemistry and Biochemistry, The University of Alabama, Shelby Hall, Tuscaloosa, Alabama 35487-0336, United States
+ Show Author Affiliations
Not provided.
Research Organization:
Univ. of Alabama, Tuscaloosa, AL (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0018921
OSTI ID:
2420874
Journal Information:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 32 Vol. 127; ISSN 1089-5639
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (40)

Actinide speciation in the environment journal June 2007
Energy‐adjusted pseudopotentials for the actinides. Parameter sets and test calculations for thorium and thorium monoxide journal May 1994
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples journal February 1982
Accurate Relativistic Small-Core Pseudopotentials for Actinides. Energy Adjustment for Uranium and First Applications to Uranium Hydride † journal November 2009
Hydrolysis and Dimerization of Th 4+ Ion journal May 2008
Computational Study of Reduction Potentials of Th 4+ Compounds and Hydrolysis of ThO 2 (H 2 O) n , n = 1, 2, 4 journal October 2016
Matrix Infrared Spectra and Theoretical Studies of Thorium Oxide Species: ThO x and Th 2 O y journal December 2011
On a quantitative scale for Lewis acidity and recent progress in polynitrogen chemistry journal February 2000
Relativistic Small-Core Pseudopotentials for Actinium, Thorium, and Protactinium journal March 2014
Hydrolysis of Metal Dioxides Differentiates d-block from f-block Elements: Pa(V) as a 6d Transition Metal; Pr(V) as a 4f “Lanthanyl” journal October 2020
Computational Study of the Hydrolysis Reactions of Small MO 2 (M = Zr and Hf) Nanoclusters with Water journal April 2012
Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients journal June 1993
A fifth-order perturbation comparison of electron correlation theories journal May 1989
The generalized Douglas–Kroll transformation journal November 2002
The Molpro quantum chemistry package journal April 2020
Density‐functional thermochemistry. III. The role of exact exchange journal April 1993
Hydrolysis of Small Oxo/Hydroxo Molecules Containing High Oxidation State Actinides (Th, Pa, U, Np, Pu): A Computational Study journal July 2021
NBO 7.0 : New vistas in localized and delocalized chemical bonding theory journal June 2019
Segmented contraction scheme for small-core actinide pseudopotential basis sets journal March 2004
Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint journal September 1988
Prediction of the structures and heats of formation of MO2, MO3, and M2O5 for M = V, Nb, Ta, Pa journal January 2023
Photodissociation and Theory to Investigate Uranium Oxide Cluster Cations journal February 2020
Quantum electrodynamical corrections to the fine structure of helium journal January 1974
Molecular Structures, Acid−Base Properties, and Formation of Group 6 Transition Metal Hydroxides journal March 2011
Revision of the Douglas-Kroll transformation journal June 1989
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal January 1988
Actinide Dioxides in Water: Interactions at the Interface journal November 2011
Correlation consistent basis sets for actinides. I. The Th and U atoms journal February 2015
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions journal May 1992
Aqueous chemistry of metal cations: Hydrolysis, condensation and complexation book December 2005
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
Coupled-cluster theory in quantum chemistry journal February 2007
Parallel Douglas–Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas–Kroll contracted basis sets journal January 2001
Correlation consistent basis sets for actinides. II. The atoms Ac and Np–Lr journal August 2017
Redox and environmentally relevant aspects of actinide(IV) coordination chemistry journal May 2014
Reaction of CO 2 with UO 3 Nanoclusters journal October 2017
Molecular and Dissociative Adsorption of Water on (TiO 2 ) n Clusters, n = 1–4 journal November 2015
Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials journal January 2003
Computational Study of the Hydrolysis Reactions of the Ground and First Excited Triplet States of Small TiO 2 Nanoclusters journal April 2011
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal January 1989

Similar Records

Hydrolysis of Small Oxo/Hydroxo Molecules Containing High Oxidation State Actinides (Th, Pa, U, Np, Pu): A Computational Study
Journal Article · 2021 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1840949
Hydrolysis Reaction Pathways of Thorium Oxide Nanoclusters
Journal Article · 2025 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:3022005
Prediction of Redox Potentials for Different Oxidation States of U, Np, Pu, and Am in Alkaline Aqueous Solution
Journal Article · 2025 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:3022004

Related Subjects

Chemistry
Physics