Quantum-chemical ab initio study of the crystal-field and charge transfer energies of nanocrystalline Y2O3: Eu3+

2012 ◽  
Vol 12 (3) ◽  
pp. 732-736 ◽  
Author(s):  
Jun Wen ◽  
Liusen Hu ◽  
Min Yin ◽  
Shangda Xia
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Crystal Field ◽  
Quantum Chemical ◽  
Ab Initio Study

Charge transfer effect on Raman shifts of aromatic hydrocarbons with three phenyl rings from ab initio study

2019 ◽  
Vol 150 (7) ◽  
pp. 074306
Author(s):  
Chun-Fang Zhang ◽  
Zhong-Bing Huang ◽  
Xun-Wang Yan ◽  
Hai-Qing Lin
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Aromatic Hydrocarbons ◽  
Transfer Effect ◽  
Ab Initio Study ◽  
Phenyl Rings

An Ab Initio Study of the Ligand Field and Charge-Transfer Transitions of Cr(CN)63-and Mo(CN)63-

2003 ◽  
Vol 125 (13) ◽  
pp. 3694-3695 ◽  
Author(s):  
Marc F. A. Hendrickx ◽  
Vladimir S. Mironov ◽  
Liviu F. Chibotaru ◽  
Arnout Ceulemans
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Ligand Field ◽  
Ab Initio Study ◽  
Charge Transfer Transitions

A quantum chemical ab initio study of the polymerization to polyhydridophosphazenes

2006 ◽  
Vol 325 (2-3) ◽  
pp. 291-298 ◽  
Author(s):  
Rebecca Fondermann ◽  
Michael Dolg ◽  
Michael Raab ◽  
Edgar Niecke
Keyword(s):  
Ab Initio ◽  
Quantum Chemical ◽  
Ab Initio Study

Ab initio study of charge transfer in low-energy collisions ofSi4+with helium

1997 ◽  
Vol 55 (2) ◽  
pp. 1064-1068 ◽  
Author(s):  
P. C. Stancil ◽  
B. Zygelman ◽  
N. J. Clarke ◽  
D. L. Cooper
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Low Energy ◽  
Ab Initio Study

Charge transfer in FeO: A combined molecular-dynamics and ab initio study

2005 ◽  
Vol 123 (22) ◽  
pp. 224712 ◽  
Author(s):  
Sebastien Kerisit ◽  
Kevin M. Rosso
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Ab Initio ◽  
Ab Initio Study
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