scholarly journals Quantum chemical study of 4f→5d excitations of trivalent lanthanide ions doped in the cubic elpasolite Cs2NaYCl6. Ce3+ to Tb3+

2005 ◽  
Vol 123 (24) ◽  
pp. 244703 ◽  
Author(s):  
Fernando Ruipérez ◽  
Zoila Barandiarán ◽  
Luis Seijo
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Lanthanide Ions ◽  
Trivalent Lanthanide

Quantum chemical study of inner-sphere complexes of trivalent lanthanide and actinide ions on the corundum (0001) surface

2010 ◽  
Vol 98 (9-11) ◽  
pp. 627-634 ◽  
Author(s):  
Robert Polly ◽  
Bernd Schimmelpfennig ◽  
Thomas Rabung ◽  
Mathias Flörsheimer ◽  
Reinhardt Klenze ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Trivalent Lanthanide ◽  
Inner Sphere ◽  
Actinide Ions ◽  
Inner Sphere Complexes

Selective recognition of uranyl ions from bulk of thorium(iv) and lanthanide(iii) ions by tetraalkyl urea: a combined experimental and quantum chemical study

2016 ◽  
Vol 45 (25) ◽  
pp. 10319-10325 ◽  
Author(s):  
Bal Govind Vats ◽  
Debasish Das ◽  
Biswajit Sadhu ◽  
S. Kannan ◽  
I. C. Pius ◽  
...  
Keyword(s):  
Nitric Acid ◽  
Acid Medium ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Lanthanide Ions ◽  
Selective Recognition ◽  
Nitric Acid Medium ◽  
Uranyl Ions

A selectivity for uranyl ions in the presence of interfering Th(iv) and other lanthanide ions from a nitric acid medium was exclusively achieved using tetraalkyl urea.

A quantum chemical study of the acidity of acetylene and 1,2-dihydrobuckminsterfullerene de-rivatives

2018 ◽  
Vol 59 (1) ◽  
pp. 51-53
Author(s):  
M. V. Makarova ◽  
◽  
S. G. Semenov ◽  
R. R. Kostikov ◽  
◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

A topological quantum-chemical study of the chemisorption of carbon monoxide on the fcc (112) surfaces of Ni, Pt, Pd, Rh, and Ir

1990 ◽  
Vol 55 (8) ◽  
pp. 1907-1919
Author(s):  
Jiří Pancíř ◽  
Ivana Haslingerová
Keyword(s):  
Carbon Monoxide ◽  
Quantum Chemical ◽  
Co Adsorption ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Dissociative Chemisorption ◽  
Frontier Orbitals ◽  
Surface Sites ◽  
Charged Surfaces ◽  
Topological Quantum

A semiempirical quantum-chemical topological method is applied to the study of the fcc (112) surfaces of Ni, Pt, Pd, Rh, and Ir and the nondissociative as well as dissociative chemisorption of carbon monoxide on them. On Ni, dissociative chemisorption is preferred to linear capture, whereas on Pd and Pt, linear capture is preferred although dissociative chemisorption is also feasible. On Rh and, in particular, on Ir, dissociative chemisorption is energetically prohibited. The high dissociative ability of the Ni surface can be ascribed to a rather unusual charge alteration and to the degeneracy of the frontier orbitals. Negative charges at the surface level are only found on the Ni and Pt surfaces whereas concentration of positive charges is established on the Rh and Ir surfaces; the Pd surface is nearly uncharged. Metals with negatively charged surfaces seem to be able to dissociate molecules of carbon monoxide. It is demonstrated that CO adsorption can take place on all metal surface sites, most effectively in the valley of the step. In all the cases studied, the attachment to the surface is found to be energetically more favourable for the carbon than for the oxygen.

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