Molecular dynamics investigation of ferrous-ferric electron transfer in a hydrolyzing aqueous solution: Calculation of the pH dependence of the diabatic transfer barrier and the potential of mean force

Journal of Chemical Physics

Volumn 120, Issue 16, 2004, Pages 7607-7615

  Rustad, James R ^a   Rosso, Kevin M ^a   Felmy, Andrew R ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON TRANSFER (ET); LAGRANGIAN TECHNIQUES; MARCUS THEORY; REORGANIZATION ENERGIES;

APPROXIMATION THEORY; COMPLEXATION; COMPUTER SIMULATION; COORDINATION REACTIONS; ELECTRONIC STRUCTURE; FREQUENCIES; HYDROLYSIS; IRON; OXIDATION; POSITIVE IONS; RATE CONSTANTS; SOLUTIONS; SURFACE CHEMISTRY; THERMODYNAMICS;

MOLECULAR DYNAMICS;

EID: 2342450565     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1687318     Document Type: Article

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