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Chem. 2004, 43, 2346] has been reparameterized for Eu(III), as well as newly parameterized for Gd(III) and Tb(III), defining a new model called Sparkle/... Sparkle Model for the Calculation of Lanthanide Complexes: AM1 Parameters for Eu(III), Gd(III), and Tb(III) | Inorganic Chemistry
- Ricardo O. Freire, Gerd B. Rocha, Alfredo M. Simas
- 2005
Art Modeling Studio Trixie| Sugar| Liliana| Stella| Sparkle| Peach| Josephine| ... Photo Sets (AMS, Silver Models, Etc. NASA Turbulence Modeling Resources.. [Ams] Art Modeling Studios - Liliana - Free download as Text File (.txt), PDF File (.pdf) or read online for free. Bootloader Unlock 100%.
The sparkle model replaces the lanthanide(III) by a Coulombic charge of +3e superimposed to a repulsive exponential the form exp(-αr), which accounts for the size of the ion; provides three the orbitals of the ligands; adds two Gaussian functions to the core-core energy term; and includes the lanthanide atomic mass.
- Alfredo Mayall Simas, Ricardo Oliveira Freire, Gerd Bruno Rocha
- 2007
1 de sept. de 2005 · Sparkle model. Parameterization. AM1. Lanthanide. Dysprosium. 1. Introduction. Dysprosium (III) exhibits characteristic transitions leading to blue and yellow emissions at around 484 and 575 nm. An appropriate tuning of the blue/yellow intensity ratio can be presumed to accomplish a white luminescent system.
- Nivan B. da Costa, Ricardo O. Freire, Gerd B. Rocha, Alfredo M. Simas
- 2005
25 de ene. de 2006 · The Sparkle/AM1 model, the only available semiempirical quantum chemical model for the calculation of complexes of lanthanide ions, recently defined for Eu (III), Gd (III) and Tb (III), is now extended to Nd (III).
12 de abr. de 2006 · The sparkle/AM1 model for the quantum chemical prediction of coordination polyhedron crystallographic geometries from isolated lanthanide complex ion calculations, defined recently for Eu(III), Gd(III), and Tb(III) (Inorg. Chem. 2005, 44, 3299) is now extended to La(III) and Lu(III).
