Energy levels and redox properties of aqueous Mn2+/3+ from photoemission spectroscopy and density functional molecular dynamics simulation

Journal of Physical Chemistry B

Volumn 114, Issue 28, 2010, Pages 9173-9182

  Moens, Jan ^a   Seidel, Robert ^b   Geerlings, Paul ^a   Faubel, Manfred ^c   Winter, Bernd ^b   Blumberger, Jochen ^d  

^a FREE UNIVERSITY OF BRUSSELS   (Belgium)

^b HAHN MEITNER INSTITUT   (Germany)

^c MAX PLANCK INSTITUTE FOR DYNAMICS AND SELF ORGANIZATION   (Germany)

^d UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; ELECTRON AFFINITY; ELECTRON ENERGY LEVELS; EMISSION SPECTROSCOPY; FREE ENERGY; IONIZATION POTENTIAL; LUMINESCENCE OF ORGANIC SOLIDS; MANGANESE COMPOUNDS; MOLECULAR DYNAMICS; MOLECULAR ORBITALS; PARTICLE DETECTORS; PHOTOEMISSION; REACTION KINETICS; REDOX REACTIONS;

AQUEOUS SOLUTIONS; CRYSTAL FIELD THEORY; CRYSTAL-FIELD SPLITTING; DENSITY FUNCTIONALS; ELECTRON BINDING ENERGY; ENERGY LEVEL; ENERGY LEVEL DIAGRAMS; EXCHANGE-CORRELATION FUNCTIONALS; EXPERIMENTAL VALUES; FINITE SIZE EFFECT; HIGHEST OCCUPIED MOLECULAR ORBITAL; IN-LINE; INTERCONVERSIONS; LOWER ENERGIES; MOLECULAR DYNAMICS SIMULATIONS; PEAK AREA RATIOS; PERIODIC BOUNDARY CONDITIONS; PHOTOEMISSION SPECTROSCOPY; POTENTIAL SHIFT; PROTONATION STATE; REDOX POTENTIALS; REDOX PROPERTY; THERMAL DISTRIBUTIONS; VERTICAL IONIZATION ENERGY;

MANGANESE;

EID: 77954728814     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp101527v     Document Type: Article

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