H-atom electron-spin polarization in irradiated water and ice confined in the nanopores of Vycor glass

Article Abstract:

Chemically Induced Dynamic Electron-Spin Polarization (CIDEP) in radiolytically generated H atoms in water-saturated Vycor glass is observed at different temperatures by time -resolved pulsed EPR spectroscopy. It is shown that the rate of longitudinal spin relaxation of the partner, the rate of encounters, and the rate of the spin-selective recombination of the H-atom with a partner are the most important kinetic parameters defining the observed evolution of CIDEP.

Usage, Electron paramagnetic resonance, Spin coupling

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Relative permittivity of polar liquids. Comparison of theory, experiment, and simulation

Article Abstract:

The relative permittivity of polar liquids is calculated applying a molecular-based second-order perturbation theory. The main aim is to propose various approaches to take into account the molecular polarizability.

Magnetic fields

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Comment on "crystal structure prediction by global optimization as a tool for evaluation potentials: role of the dipole moment correction term in successful prediction"

Article Abstract:

Energy differences of less than 1 kcal/mol are outside the level of accuracy expected for the force fields that are used. Various roles of the dipole moment and correction terms related to this are discussed.

Crystal structure

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