Temperature and pressure dependences of tunneling rate constant: density-functional theory potential-energy surface for H-atom transfer in the fluorene-acridine system.
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Summary
Temperature and pressure dependences of rate constants for solid phase tunneling reactions are analytically considered within the framework of modified theory of radiationless transitions, taking into account the intermolecular and soft intramolecular promotive vibrations of reagents.
- Type
- article
- Published
- 2005-09-22
- Cited by
- 10
- References
- 35
- OpenAlex
- https://openalex.org/W16392574
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:41143893
Keywords
Computer science, Replication (statistics), Scalability, Distributed computing, Node (physics)
References
- Chemical Dynamics at Low Temperatures
- Quantum and dynamical effects of proton donor-acceptor vibrational motion in nonadiabatic proton-coupled electron transfer reactions.
- The correlation between hydrogen bond tunneling dynamics and the structure of benzoic acid dimers
- Pressure dependence of the low-temperature tunneling rate for the hydrogen transfer in acridine-doped fluorene crystals
- Compressibility of 18 Molecular Organic Solids to 45 kbar
- Hydrogen bond dynamics in benzoic acid dimers as a function of hydrostatic pressure measured by nuclear magnetic resonance
- Identification of the lowest energy nuclear fluctuation modes promoting the photochemical H‐transfer tunneling reaction in doped fluorene single crystals
- The crystallography of acridine. III. The structure of acridine II
- Rate constant for H-atom tunneling in the fluorene-acridine system based on DFT potential energy surface
- The pressure effect on the recombination and relaxation of hydrogen atoms in solid hydrogen
- Effect of pressure and temperature on the H-atom tunneling in solid phase chemical reactions. The acridine/fluorene system
- Intermolecular H-tunneling in a solid state photoreaction promoted by distinct low-energy nuclear fluctuation modes
- Temperature dependence of cryochemical H-tunneling reactions
- Theory of tunnel transitions of atoms in solids
- Vibration-assisted intermolecular hydrogen tunneling in photoreactive doped molecular crystals : Effect of temperature and pressure
- The tunneling dynamics of the low temperature H exchange reactions
- Effect of molecular motion on low-temperature and other anomalously fast chemical reactions in the solid phase
- The phonon-assisted proton transfer between hydrazinium cations in (N2H5)2HMF6·2H2O (M∈Ga, Al, Fe) type compounds. FT IR and quantum theoretical study
- Hydrogen atom abstraction by methyl radicals in methanol glasses at 15–100 K: evidence for a limiting rate constant below 40 K by quantum-mechanical tunneling
- Effect of Pressure on the Proton-Transfer Rate from a Photoacid to a Solvent. 2. 2-Naphthol-6-sulfonate in Water
Cited by
- Tunneling transfer of atomic particles in chemical and biological reactions: The role of intermolecular vibrations and media reorganization
- Phonon spectrum of a fluorene molecular crystal
- Calculation of the kinetics of the photochemical reaction of hydrogen atom transfer in a molecular crystal
- Matrix reorganization with intramolecular tunneling of H atom: formic acid in Ar matrix.
- Non-Markovian modification of the golden rule rate expression.
- The role of intermolecular vibrations and reorganization of a reaction system in tunneling reactions with H atom transfer. A Debye model for the medium
- Computation of the tunneling H-transfer reaction kinetics in the fluorene molecular crystal
- Tunneling proton transfer in biological systems. Role of temperature and pressure
- Kinetics of NH formation and dissociation on Pt(111)
- Activation volume and quantum tunneling in the hydrogen transfer reaction between methyl radical and methane: A first computational study.
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