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Your search keyword '"PRIBIL, ANDREAS B."' showing total 6 results
Start Over Author "PRIBIL, ANDREAS B." Journal inorganic chemistry
6 results on '"PRIBIL, ANDREAS B."'

4. A Quantum Mechanical Charge Field Molecular Dynamics Study of Fe2+and Fe3+Ions in Aqueous Solutions

Author

Moin, Syed Tarique, Hofer, Thomas S., Pribil, Andreas B., Randolf, Bernhard R., and Rode, Bernd M.

Abstract

Ab initio quantum mechanical charge field molecular dynamics (QMCF-MD) simulations have been performed for aqueous solutions of Fe2+and Fe3+ions at the Hartree−Fock level of theory to describe and compare their structural and dynamical behavior. The structural features of both hydrated ions are characterized by radial distribution functions that give the maximum probability of the ion−O distance for Fe2+and Fe3+ions at 2.15 and 2.03 Å, respectively. The angular distribution functions of both ions prove the octahedral arrangement of six water ligands, whereas the second shells of these ions differ. Both ions show influence on the water molecules beyond the second shells. The structure-forming abilities of both ions are visible from the ligand mean residence times and ion−O stretching frequencies evaluated for both ions. The substantially improved data obtained from these QMCF-MD simulations show better correlation with available experimental results than the conventional quantum mechanics/molecular mechanics molecular dynamics (QM/MM MD) approaches with one hydration shell treated by quantum mechanics.

Published
2024
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6. Structure and Dynamics of the U[sup4+] Ion in Aqueous Solution: An ab lnitio Quantum Mechanical Charge Field Molecular. Dynamics Study.

Author

Frick, Robert J., Pribil, Andreas B., Hofer, Thomas S., Randolf, Bernhard A., Bhattacharjee, Anirban, and Rode, Bernd M.

Subjects
*URANIUM, *SOLUTION (Chemistry), *QUANTUM theory, *MOLECULAR dynamics, *HARTREE-Fock approximation, *ANGULAR distribution (Nuclear physics), *X-ray scattering
Abstract

The structure and dynamics of the stable tour-times positively charged uranium(IV) cation in aqueous solution have been investigated by ab initio quantum mechanical charge field (QMCF) molecular dynamics (MD) simulation at the Hartree-Fock double-ζ quantum mechanical level. The QMCF-MD approach enables investigations with the accuracy of a quantum mechanics/molecular mechanics approach without the need for the construction of solute-solvent potentials. Angular distribution functions; radial distribution functions; coordination numbers of the first, second, and third shell (9, 19, and 44, respectively); coordination number distribution functions; tilt- and e-angle distribution functions; as well as local density corrected triangle distribution functions have been employed for the evaluation of the hydrated ion's structure. Special attention was paid to the determination of the geometry of the first hydration layer, and the results were compared to experimental large-angle X-ray scattering and extended X-ray absorption fine structure data. The solvent dynamics around the ion were also investigated using mean ligand residence times and related data and, resulting from the unavailability of any experimental data, were compared to ions with similar properties. [ABSTRACT FROM AUTHOR]

Published
2009
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