Activation entropy of electron transfer reactions
نویسندگان
چکیده
منابع مشابه
Activation entropy of electron transfer reactions
We report microscopic calculations of free energies and entropies for intramolecular electron transfer reactions. The calculation algorithm combines the atomistic geometry and charge distribution of a molecular solute obtained from quantum calculations with the microscopic polarization response of a polar solvent expressed in terms of its polarization structure factors. The procedure is tested ...
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ژورنال
عنوان ژورنال: Chemical Physics
سال: 2006
ISSN: 0301-0104
DOI: 10.1016/j.chemphys.2005.11.037