Anharmonic effects in ammonium nitrate and hydroxylammonium nitrate clusters

Article Abstract:

Density functional theory and second-order vibrational perturbation theory are applied to describe the covalent and ionic clusters of ammonium nitrate and hydroxyl ammonium nitrate. The computations of geometries, frequencies, and shielding constants for nitrogen, oxygen and hydrogen nuclei in the covalent monomers and ionic dimers highlight the importance of anharmonic influences in ionic materials.

Nitrogenous Fertilizer Manufacturing, Nitrogenous fertilizers, Ammonium Nitrate, Analysis, Hydrogen bonding, Hydrogen bonds, Density functionals, Density functional theory, Mechanical properties, Perturbation (Mathematics)

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Nonadiabatic molecular dynamics study of electron transfer from alizarin to the hydrated Ti(sub 4+) ion

Article Abstract:

Ab inito real-time nonadiabatic (NA) molecular dynamics (MD) simulations are performed to investigate the photoinduced electron transfer (ET) from alizarin to the hydrated Ti(Super 4+) ion. The electronic structure analysis indicates that the simulated photoexcitation dynamics in the alizarin/Ti(super 4+) system can be verified spectroscopically.

Molecular dynamics, Chemical properties, Alizarin

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Nonadiabatic proton-coupled electron-transfer reactions: Impact of donor-acceptor vibrations, reorganization energies, and couplings on dynamics and rates

Article Abstract:

nalyze fundamental aspects of proton-coupled electron-transfer (PCET) reactions in solution. The analysis of the contributions to the nonadiabatic rate constant indicates that the solvent reorganization energy impacts the time dependence of the probability flux correlation function as well as the magnitude of the PCET rate.

Protons

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