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

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.