1998
DOI: 10.1007/bf02383727
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Charge separation reaction in clusters of polar molecules: MD simulations

Abstract: Rate constaaat of intermolecular electron transfer (ET) in a photoexcited dono~acceptor model system solvated by a cluster of polar molecules has been expressed in terms of the statistical distribution of the electrostatic potential energy difference between the reacting sites. This distribution has been calculated for a particular case of acetonitrile clusters at ~-120 K by MD computer simulation. The MD values of the cluster reorganization energy and the ET rate constaaat have been compared with the correspo… Show more

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“…It is very challenging to study the contribution of the surroundings either for intermolecular or intramolecular ET processes. [12][13][14][15][16][17][18][19][20] Comparatively, the parameters defining the PES in the intramolecular normal vibrational coordinates could be more easily obtained. For example, analysis of continuouswave (CW) spectra of the molecules or quantum-chemical calculations could provide useful information on the structure of the PESs.…”
Section: Introductionmentioning
confidence: 99%
“…It is very challenging to study the contribution of the surroundings either for intermolecular or intramolecular ET processes. [12][13][14][15][16][17][18][19][20] Comparatively, the parameters defining the PES in the intramolecular normal vibrational coordinates could be more easily obtained. For example, analysis of continuouswave (CW) spectra of the molecules or quantum-chemical calculations could provide useful information on the structure of the PESs.…”
Section: Introductionmentioning
confidence: 99%