scholarly journals Quantum-mechanical calculations of vibrationally resolved cross sections for non-dissociative charge transfer of O3+ with H2

2008 ◽  
Vol 57 (2) ◽  
pp. 947
Author(s):  
Wu Yong ◽  
Liu Ling ◽  
Wang Jian-Guo
Keyword(s):  
Charge Transfer ◽  
Cross Sections ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations

Quantum mechanical calculations of effective collision cross-sections for He-N2interaction

1991 ◽  
Vol 72 (6) ◽  
pp. 1347-1364 ◽  
Author(s):  
Frederick R.W. McCourt ◽  
Velisa Vesovic ◽  
William A. Wakeham ◽  
Alan S. Dickinson ◽  
Merih Mustafa
Keyword(s):  
Cross Sections ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Collision Cross Sections ◽  
Effective Collision

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.

The H + HeH+ → He + H2+ reaction from the ultra-cold regime to the three-body breakup: exact quantum mechanical integral cross sections and rate constants

2014 ◽  
Vol 16 (23) ◽  
pp. 11662-11672 ◽  
Author(s):  
Dario De Fazio
Keyword(s):  
Cross Sections ◽  
Rate Constants ◽  
Quantum Mechanical ◽  
Theoretical Studies ◽  
Quantum Mechanical Calculations ◽  
Exact Quantum ◽  
Three Body ◽  
Experimental And Theoretical Studies

Benchmark quantum mechanical calculations from the Wigner's regime to the three-body breakup are compared to previous experimental and theoretical studies.

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