Molecular orbital method in the theory of multiphonon nonradiative transitions of impurity rare-earth ions

1992 ◽  
Vol 54 (4) ◽  
pp. 237-243 ◽  
Author(s):  
Yu.E. Perlin ◽  
O.V. Aliphanov
Keyword(s):  
Rare Earth ◽  
Molecular Orbital ◽  
Rare Earth Ions ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Nonradiative Transitions

An analysis of luminous mechanism of rare earth hybrid complex with Ce3+ ion by the DV-Xα method

2021 ◽  
pp. 002072092110020
Author(s):  
Taoyun Zhu
Keyword(s):  
Rare Earth ◽  
Molecular Orbital ◽  
Solution Method ◽  
Organic Ligands ◽  
Orbital Method ◽  
Rare Earth Compounds ◽  
Molecular Orbital Method ◽  
Light Emitting ◽  
Hybrid Complex ◽  
Fluorescent Compounds

In recent years, rare earth compounds with Ce3+ ion have reported as light-emitting materials due to photoluminescence. But Ce3+ ion luminous mechanism has not yet particularly reported until now on account of disparate ligands. In this report, results of study manifested it would possible make complicated, which coordinated by ligands upon π conjugation. In this study, several fluorescent compounds as well as non-fluorescent compounds have synthesized by solution method, which coordinated by common organic ligands with π conjugation, such as acetylacetonato(acac), oxalate(ox), 2,2′-bipyridine(bpy), 1,10-phenanthroline(phen). It have been made clear about Luminous mechanism by means of experimentation compare to molecular orbital method.

Simulations of Chemical Reactions with the Frozen Domain Formulation of the Fragment Molecular Orbital Method

2015 ◽  
Vol 11 (7) ◽  
pp. 3053-3064 ◽  
Author(s):  
Hiroya Nakata ◽  
Dmitri G. Fedorov ◽  
Takeshi Nagata ◽  
Kazuo Kitaura ◽  
Shinichiro Nakamura
Keyword(s):  
Molecular Orbital ◽  
Chemical Reactions ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital

Extension of the fragment molecular orbital method to treat large open-shell systems in solution

2015 ◽  
Vol 635 ◽  
pp. 86-92 ◽  
Author(s):  
Hiroya Nakata ◽  
Dmitri G. Fedorov ◽  
Kazuo Kitaura ◽  
Shinichiro Nakamura
Keyword(s):  
Molecular Orbital ◽  
Open Shell ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital
Sign in / Sign up

Export Citation Format

Share Document