Quantum-mechanical calculations of charge transfer in collisions ofO3+with He

2009 ◽  
Vol 79 (6) ◽  
Author(s):  
Y. Wu ◽  
Y. Y. Qi ◽  
S. Y. Zou ◽  
J. G. Wang ◽  
Y. Li ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations

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.

A perspective on quantum mechanics and chemical concepts in describing noncovalent interactions

2018 ◽  
Vol 20 (48) ◽  
pp. 30076-30082 ◽  
Author(s):  
Timothy Clark ◽  
Jane S. Murray ◽  
Peter Politzer
Keyword(s):  
Quantum Mechanics ◽  
Charge Transfer ◽  
Mathematical Modelling ◽  
Noncovalent Interactions ◽  
Physical Reality ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Resonance Theory ◽  
Chemical Concepts ◽  
Octet Rule

Since quantum mechanical calculations do not typically lend themselves to chemical interpretation, analyses of bonding interactions depend largely upon models (the octet rule, resonance theory, charge transfer, etc.). This sometimes leads to a blurring of the distinction between mathematical modelling and physical reality.

Researches in the indole series. XX. Quantum mechanical calculations and charge-transfer complexes of substituted indoles

1968 ◽  
Vol 11 (2) ◽  
pp. 207-211 ◽  
Author(s):  
Philippe Millie ◽  
Jean P. Malrieu ◽  
Jean Benaim ◽  
J. Y. Lallemand ◽  
Marc Julia
Keyword(s):  
Charge Transfer ◽  
Quantum Mechanical ◽  
Charge Transfer Complexes ◽  
Quantum Mechanical Calculations ◽  
Indole Series

Crystal Forms of Semisynthetic Ergot Alkaloid Terguride

2002 ◽  
Vol 67 (4) ◽  
pp. 479-489 ◽  
Author(s):  
Michal Hušák ◽  
Bohumil Kratochvíl ◽  
Ivana Císařová ◽  
Ladislav Cvak ◽  
Alexandr Jegorov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Ergot Alkaloid ◽  
Simplified Model ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
X Ray Diffraction ◽  
Torsion Angles ◽  
Crystal Forms ◽  
X Ray ◽  
Independent Molecules

Two new structures of semisynthetic ergot alkaloid terguride created by unusual number of symmetry-independent molecules were determined by X-ray diffraction methods at 150 K. Form A (monoclinic, P212121, Z = 12) contains three symmetry-independent terguride molecules and two molecules of water in the asymmetric part of the unit cell. The form CA (monoclinic, P21, Z = 8) is an anhydrate remarkable by the presence of four symmetry-independent molecules in the crystal structure. Conformations of twelve symmetry-independent molecules that were found in four already described terguride structures are compared with torsion angles obtained by ab initio quantum-mechanical calculations for the simplified model of N-cyclohexyl-N'-diethylurea.

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