A model describing the adiabatic dynamics of a paramagnetic ion pair in a simple fluid is presented. A mixed classical-quantum mechanical approach is adopted. The quantum degrees of freedom, i.e. the unpaired electron in the authors case, are treated via the time dependent Schrodinger equation, while the other particle are dealt with by classical molecular dynamics. The time evolution of the excess electron density as a function of environmental changes is discussed
On the adiabatic dynamics of paramagnetic ion pairs
FOIS, ETTORE SILVESTRO;GAMBA, ALDO
1992-01-01
Abstract
A model describing the adiabatic dynamics of a paramagnetic ion pair in a simple fluid is presented. A mixed classical-quantum mechanical approach is adopted. The quantum degrees of freedom, i.e. the unpaired electron in the authors case, are treated via the time dependent Schrodinger equation, while the other particle are dealt with by classical molecular dynamics. The time evolution of the excess electron density as a function of environmental changes is discussed
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