Estudo teórico das espécies heterobimetálicas laGa, ceGa, euGa e ybGa em fase gasosa .

AUTOR(ES)

Maicon Pierre Lourenco

DATA DE PUBLICAÇÃO

2009

RESUMO

The current dissertation deals with the study of electronic structure elucidation of gas phase neutral heterobimetallic species LnGa(Ln=La, Ce, Eu, Yb) using relativistic effective core potentials. Lanthanides are of a great interest in different areas of chemistry: coordination chemistry, organometallic chemistry and catalysis. An expectation is that Ln-Ga species may find hidrocarbon aplication as C-H bond activation with performance expected better than the individual lanthanide elements. This work was inspired by results from recent synthesis of complexes containing a heterobimetalic center, where one metal is a lanthanide and the other is a transition metal. Initially, calculations were performed at ROHF and MCSCF levels for the ground state and a few excited states. The NEVPT2 correlated methods were performed with the purpose of increasing the amount of correlation included in the system. Potential energy surfaces were obtained as well some spectroscopic and electric molecular properties from the three computational methods. The relativistic effects are important in dealing with heavy elements, aiming at investigating this effects in the heterobimetallic species LnGa, the mass-velocity and Darwin operator were individually calculated at MCSCF method. The potential surfaces and the spectroscopic properties were then obtained and compared with the non-relativistic results.

ASSUNTO(S)

metodo pseudopotencial teses. físico-química teses. simetria (quimica) teses. metais de terras raras teses.

Documentos Relacionados

• Mediação semiótica: estudo de caso de uma criança cega, com alterações no desenvolvimento
• Estudo teórico de complexos com metais de transição em fase gasosa e em solução: atividade catalítica e propriedades espectroscópicas
• Extração liquido-liquido por fase unica de Ce, La, Pv, Nd, Sm, Eu, Gd, Dy, e Y e estudo de separação de terras raras de monazita brasileira : sistema agua-etanol-MIC e HTTA
• Estudo do crescimento epitaxial por fase liquida de GaSb, Ga1Sb e GaA1AsSb e sua aplicação em dispositivos lasers
• Estudo da sintese e hidrolise de acetato de etila em fase gasosa catalisada por enzimas suportadas