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A Parameter‐Free Quantum‐Mechanical Approach for Calculating Electron‐Transfer Rates for Large Systems in Solution
Author(s) -
Improta Roberto,
Barone Vincenzo,
Newton Marshall D.
Publication year - 2006
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200600069
Subject(s) - electron transfer , quantum , transfer (computing) , constant (computer programming) , reaction rate constant , electron , statistical physics , computer science , physics , quantum mechanics , theoretical physics , nanotechnology , chemistry , materials science , kinetics , parallel computing , programming language
You shall know their velocity: On the grounds of the Marcus theory, and exploiting the recent advances of quantum‐mechanical methods, the authors prove that it is possible to accurately compute the rate constants for dissociative electron transfer in large systems directly in the condensed phase (see figure).