Theoretical Study of the
Inner/sphere Reorganization
Energy and Activation Energy of Self/exchange
Electron Transfer Reaction for M(H2O)26+/3+
(M=V, Cr, Mn, Fe and Co) Systems |
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| Abstract: | The activation model and
reorganization model of electron transfer process are presented respectively in terms of
the definitions of activation energy and reorganization energy. A new method is presented
for calculating the inner/sphere activation energy and reorganization energy of
self/exchange electron transfer reaction between transition metal complexes in aqueous
solution by using ab initio calculation. Ab initio calculations are applied to low/lying
state M(H2O)26+/3+(M=V, Cr, Mn, Fe and Co) system at the UMP2 level
using 6/311G basis set. The inner/sphere reorganization energy and activation energy of
these reaction systems in the electron process are obtained and are in good agreement with
prediction of Marcus electron transfer theory. |
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| Keywords: | Electron transfer Self/exchange reaction Activation model Reorganization model Ab initio |
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