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Can I read Modeling rare earth complexes: Sparkle/PM3 parameters for thulium(III) on EtoBox?
Modeling rare earth complexes: Sparkle/PM3 parameters for thulium(III) by Ricardo O. Freire; Gerd B. Rocha; Alfredo M. Simas is a Physics and Astronomy article available to read on EtoBox.
What is Modeling rare earth complexes: Sparkle/PM3 parameters for thulium(III) about?
The Sparkle model, recently defined for Tm(III) within AM1 [R. O. Freire, G.B. Rocha, A.M. Simas, Chem. Phys. Lett. 411 (2005) 61], is now extended to PM3. For the same 15 complexes previously used, the Sparkle/PM3 unsigned mean error, for all interatomic distances between the Tm(III) ion and the directly coordinating oxygen or nitrogen atoms, is 0.08 A ̊, a level of accuracy equivalent to the Sparkle/AM1 figure of 0.07 A ̊, as well as to results from present day ab initio effective core potential calculations. The results thus indicate that both Sparkle/AM1 and Sparkle/PM3 models may prove useful for luminescent Tm(III) complex design.
Who reads Modeling rare earth complexes: Sparkle/PM3 parameters for thulium(III)?
It is typically read by researchers, students, and practitioners in Physics and Astronomy.
- Author
- Ricardo O. Freire; Gerd B. Rocha; Alfredo M. Simas
- Publisher
- Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)
- Published
- 2006
- Language
- EN
- Field
- Physics and Astronomy (Physical Sciences)