Curvas de Potencial para os Estados Sigma do Dímero de Neônio
AbstractRecentemente, os sistemas fracamente ligados, conhecidos comosistemas van der Waals, têm atraído novos interesses. Eles estão presentesem plasmas de alta pressão, transição por interação coulômbica (ICD) elasers. O conhecimento de boas curvas de potencial para estes sistemas éimportante para estudos e aplicações destes fenômenos. Este estudo realizacálculos ab initio do tipo Hartree-Fock Restrito (RHF) e Multi-configurações em Campo Auto-consistente (MCSCF) com correções de segundaordem pela Teoria das Perturbações, para obter as curvas de potencialpara o estado fundamental å+g1 e os estados excitados å+u1 , å+g3 eå+u3 do dímero de neônio, resultantes da combinação de átomos de Nenos estados 1S, 1P e 3P. A energia de ligação, a distância de equilíbrio ediversas outras constantes espectroscópicas foram determinadas com boaconcordância com outros resultados teóricos e experimentais.Palavras-chave: dímero de neônio, estados sigma, curvas de potencial.
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