Quantum molecular dynamics simulations have been performed for an alkali atom (sodium) diluted in a model dipolar fluid, at various solvent densities, and for the sodium/pyrazine ion pair in the same liquid. The excitonic state proposed by Logan, i.e., an hybrid s/p dipolar atom, is found to be the ground state of the solvated sodium. The Na atomic dipole increases with solvent density. The dipole moment of the Na/pyrazine pair increases with solvent density as well: In this case the Na self-excitation is replaced by electron transfer from Na to pyrazine resulting in a larger dipole moment stabilized by the solvent. Our results compare favorably with available experimental data.

SOLVATED ALKALI ATOMS AND ELECTRON-TRANSFER PARAMAGNETIC ION-PAIRS - SOME COMMON TRENDS FROM COMPUTER-SIMULATION STUDIES

FOIS, ETTORE SILVESTRO;GAMBA, ALDO
1994-01-01

Abstract

Quantum molecular dynamics simulations have been performed for an alkali atom (sodium) diluted in a model dipolar fluid, at various solvent densities, and for the sodium/pyrazine ion pair in the same liquid. The excitonic state proposed by Logan, i.e., an hybrid s/p dipolar atom, is found to be the ground state of the solvated sodium. The Na atomic dipole increases with solvent density. The dipole moment of the Na/pyrazine pair increases with solvent density as well: In this case the Na self-excitation is replaced by electron transfer from Na to pyrazine resulting in a larger dipole moment stabilized by the solvent. Our results compare favorably with available experimental data.
1994
EXCITONIC INSULATOR PHASE, LIQUID SOLVENT, POLAR-SOLVENT, DIPOLAR, IONIZATION, IMPURITY
Fois, ETTORE SILVESTRO; Gamba, Aldo
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11383/1789724
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