Topic
Proton
About: Proton is a research topic. Over the lifetime, 31263 publications have been published within this topic receiving 573472 citations. The topic is also known as: p & ¹H⁺.
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TL;DR: In this paper, the x-ray form factors for a bonded hydrogen in the hydrogen molecule have been calculated for a spherical approximation to the bonded atom, and the corresponding complex scattering factors have also been calculated.
Abstract: The x‐ray form factors for a bonded hydrogen in the hydrogen molecule have been calculated for a spherical approximation to the bonded atom. These factors may be better suited for the least‐squares refinement of x‐ray diffraction data from organic molecular crystals than those for the isolated hydrogen atom. It has been shown that within the spherical approximation for the bonded hydrogens in H2, a least‐squares refinement of the atomic positions will result in a bond length (Re value) short of neutron diffraction or spectroscopic values. The spherical atoms are optimally positioned 0.07 A off each proton into the bond. A nonspherical density for the bonded hydrogen atom in the hydrogen molecule has also been defined and the corresponding complex scattering factors have been calculated. The electronic density for the hydrogen molecule in these calculations was based on a modified form of the Kolos—Roothaan wavefunction for H2. Scattering calculations were made tractable by expansion of a plane wave in spheroidal wavefunctions.
2,401 citations
2,207 citations
TL;DR: In this paper, a review of the proton conductivity in materials and the elements of proton conduction mechanisms are discussed with a special emphasis on proton chemistry, including structural reorganization and diffusional motion of extended moieties.
Abstract: In this review the phenomenon of proton conductivity in materials and the elements of proton conduction mechanismsproton transfer, structural reorganization and diffusional motion of extended moietiesare discussed with special emphasis on proton chemistry. This is characterized by a strong proton localization within the valence electron density of electronegative species (e.g., oxygen, nitrogen) and self-localization effects due to solvent interactions which allows for significant proton diffusivities only when assisted by the dynamics of the proton environment in Grotthuss and vehicle type mechanisms. In systems with high proton density, proton/proton interactions lead to proton ordering below first-order phase transition rather than to coherent proton transfers along extended hydrogen-bond chains as is frequently suggested in textbooks of physical chemistry. There is no indication for significant proton tunneling in fast proton conduction phenomena for which almost barrierless proton transfer is suggest...
2,039 citations
TL;DR: In this article, the authors used ab initio path integral simulations to address the question that the hydrated proton forms a fluxional defect in the hydrogen-bonded network, with both H9O4+ and H5O2+ occurring only in the sense of "limiting" or "ideal" structures.
Abstract: Explanations for the anomalously high mobility of protons in liquid water began with Grotthuss's idea1, 2 of ‘structural diffusion’ nearly two centuries ago Subsequent explanations have refined this concept by invoking thermal hopping3, 4, proton tunnelling5, 6 or solvation effects7 More recently, two main structural models have emerged for the hydrated proton Eigen8, 9 proposed the formation of an H9O4+ complex in which an H3O+ core is strongly hydrogen-bonded to three H2O molecules Zundel10, 11, meanwhile, supported the notion of an H5O2+ complex in which the proton isshared between two H2O molecules Here we use ab initio path integral12,13,14 simulations to address this question These simulations include time-independent equilibrium thermal and quantum fluctuations of all nuclei, and determine interatomic interactions from the electronic structure We find that the hydrated proton forms a fluxional defect in the hydrogen-bonded network, with both H9O4+ and H5O2+ occurring only in thesense of ‘limiting’ or ‘ideal’ structures The defect can become delocalized over several hydrogen bonds owing to quantum fluctuations Solvent polarization induces a small barrier to proton transfer, which is washed out by zero-point motion The proton can consequently be considered part of a ‘low-barrier hydrogen bond’15, 16, in which tunnelling is negligible and the simplest concepts of transition-state theory do not apply The rate of proton diffusion is determined by thermally induced hydrogen-bond breaking in the second solvation shell
1,559 citations
TL;DR: An intense collimated beam of high-energy protons is emitted normal to the rear surface of thin solid targets irradiated at 1 PW power and peak intensity 3x10(20) W cm(-2).
Abstract: An intense collimated beam of high-energy protons is emitted normal to the rear surface of thin solid targets irradiated at 1 PW power and peak intensity 3x10(20) W cm(-2). Up to 48 J ( 12%) of the laser energy is transferred to 2x10(13) protons of energy >10 MeV. The energy spectrum exhibits a sharp high-energy cutoff as high as 58 MeV on the axis of the beam which decreases in energy with increasing off axis angle. Proton induced nuclear processes have been observed and used to characterize the beam.
1,496 citations