Quantum Mechanical Studies of Charge-Transfer States in Porphyrin Heterodimers

1986 ◽  
pp. 20-50 ◽  
Author(s):  
James D. Petke ◽  
Gerald M. Maggiora
Keyword(s):  
Charge Transfer ◽  
Quantum Mechanical ◽  
Mechanical Studies

In situ AFM and XPS Investigation of U6+ Reduction by Fe2+ on Hematite and Pyrite

2012 ◽  
Vol 1444 ◽  
Author(s):  
Jingjie Niu ◽  
Udo Becker ◽  
Rodney Ewing
Keyword(s):  
Charge Transfer ◽  
Co Adsorption ◽  
Reduction Rate ◽  
Mulliken Charge ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Initial Ph ◽  
Adsorption Reduction ◽  
Tapping Mode Afm

ABSTRACTUranyl adsorption/reduction by Fe2+ on hematite and pyrite has been studied at neutral pH under anoxic and CO2-free conditions. XPS results confirm that more U3O8 precipitates on hematite than on pyrite reacted for 24 h in 160 μM uranyl nitrate and 160 μM Fe2+ solution at initial pH 7.3. These results are explained in terms of co-adsorption energy and U atom Mulliken charge transfer by quantum mechanical calculations. Moreover, in situ fluid tapping-mode AFM experiments on hematite indicate a deceleration of the U reduction rate within 24 h due to the passivation of the surface caused by the formation of orthorhombic U3O8 crystals. In addition, crystals observed using AFM show morphologies of orthorhombic schoepite appearing on hematite after 5 h.

Quantum mechanical studies of methyl bromoperoxide isomers and the CH3O + BrO reaction

2003 ◽  
Vol 5 (14) ◽  
pp. 2976-2980 ◽  
Author(s):  
Demetrios K. Papayannis ◽  
Vasilios S. Melissas ◽  
Agnie M. Kosmas
Keyword(s):  
Quantum Mechanical ◽  
Mechanical Studies
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