Ab initio molecular dynamics study of the reaction between Th(+) and H(2)O.
Explore this paper's citation graph
Summary
The gas phase reaction of Th(+) with H(2)O to produce HThO(+) + H and ThO(+) + H( 2) was investigated using density functional theory and coupled cluster methods and RRKM calculations of the branching ratio favor the H atomic elimination channel in disagreement with experiment.
- Type
- article
- Published
- 2010-02-23
- Cited by
- 26
- References
- 16
- OpenAlex
- https://openalex.org/W1986727527
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:17454115
Keywords
Chemistry, Branching fraction, Molecular dynamics, Yield (engineering), Ab initio
References
Cited by
- Reaction of Np atom with H2O in the gas phase: reaction mechanisms and ab initio molecular dynamics study
- Bond energies of ThO(+) and ThC(+): A guided ion beam and quantum chemical investigation of the reactions of thorium cation with O2 and CO.
- Applications Of Electronic Structure Theory To Problems In Unimolecular Dissociation And Inorganic And Biochemical Systems
- Mechanistic aspects of the reaction of uranium atom with H2O in the gas phase
- Gas‐phase ammonia activation by Th, Th+, and Th2+: Reaction mechanisms, bonding analysis, and rate constant calculations
- Water O-H bond activation by gas-phase plutonium atoms: reaction mechanisms and ab initio molecular dynamics study.
- Investigation of the reactions of U, U+ and U2+ with ammonia: mechanisms and topological analysis
- Gas‐phase water activation by Th atom: Reaction mechanisms and topological analysis
- Hydration structures of U(III) and U(IV) ions from ab initio molecular dynamics simulations.
- Systematic analysis of structural and spectroscopic properties of neptunimine (HN=NpH2) and plutonimine (HN=PuH2)
- Reactions of Th(+) + H2, D2, and HD Studied by Guided Ion Beam Tandem Mass Spectrometry and Quantum Chemical Calculations.
- Ab initio molecular dynamics study of the reaction of U+ and U2+ with H2O in the gas phase: direct classical trajectory calculations.
- f-block chemistry: A study of Sm+ and Th + reactions with small molecules in the gas phase
- Gas-phase COS activation by U+: Reaction mechanisms and bonding analysis
- Systematic analysis of structural and topological properties: new insights into PuO2(H2O)n2+ (n = 1–6) complexes in the gas phase
- The plutonium chemistry of Pu + O2 system: the theoretical investigation of the plutonium–oxygen interaction
- Activation of Water by Thorium Cation: A Guided Ion Beam and Quantum Chemical Study
- Mechanism and Energetics of the Hydrolysis of Th+ To Form Th(OD)3+: Guided Ion Beam and Theoretical Studies of ThO+, ThO2+, and OThOD+ Reacting with D2O.
- Guided Ion Beam and Quantum Chemical Investigation of the Thermochemistry of Thorium Dioxide Cations: Thermodynamic Evidence for Participation of f Orbitals in Bonding.
- Reactions of U+ with H2, D2, and HD Studied by Guided Ion Beam Tandem Mass Spectrometry and Theory.
Related papers
- Reply Ab initio vibrational raman spectra of small ring molecules: Examples that warrant reevaluation of a scaling theme
- Thermoelectric properties of p-type LiZnSb : Assessment of ab initio calculations
- Ab initio model potential study of pressure effects on K2NaGaF6:Cr3+
- The Role of Ylides in the Chlorination of Unsymmetrical Sulfides: An Ab Initio Molecular Orbital Study
- Ab Initio Effective Potentials for Use in Molecular Calculations
- Force field preconditioned ab initio structure relaxation method