Um estudo ab initio de propriedades elétricas de cadeias de HCN, HNC, LiCN e LiNC

• Ano de defesa: 2014
• Autor(a) principal: Leite, Idney Resplandes Brandão
• Orientador(a): Fonseca, Tertius Lima da
• Banca de defesa: Fonseca, Tertius Lima da, Cabral, Benedito José Costa, Georg, Herbert de Castro
• Tipo de documento: Dissertação
• Tipo de acesso: Acesso aberto
• Idioma: por
• Instituição de defesa: Universidade Federal de Goiás
• Programa de Pós-Graduação: Programa de Pós-graduação em Fisica (IF)
• Departamento: Instituto de Física - IF (RG)
• País: Brasil
• Palavras-chave em Português: Moller-Plesset; (Hiper)polarizabilidade; Cadeias lineares
• Palavras-chave em Inglês: Moller-Plesset; (Hyper)polarizability; Linear chains
• Área do conhecimento CNPq: CIENCIAS EXATAS E DA TERRA::FISICA
• Link de acesso: http://repositorio.bc.ufg.br/tede/handle/tede/3823

Using Hartree-Fock (HF) and the second-order Møller-Plesset perturbation theory (MP2) methods with the 6-311++G(2d,2p) basis set, we have determined the dipole moment (), static linear polarizability ( ) and first hyperpolarizability ( and ) of the following linear chains : (HCN), (HNC), (LiCN)′ and (LiNC)′ (for =1-10 and ′ = 1−15). The asymptotic MP2/6-311++G(2d,2p) values of , , and per unit ( , , and ) of the chains of HCN, HNC and LiNC have been estimated. For the chains of LiCN, at the same calculation level, we have estimated only the polymeric values (infinite chain values) of and . For the chains of HCN and HNC, the obtained results shows that the effect of the structural isomerization on the polymeric values of , , and is significant, principally for these two latter properties. In the case of chains of LiCN and LiNC, the isomeric change practically does not affect the asymptotic values of and . In the polymeric limit, the presented results also show that the effect of substitution of hydrogen atoms in linear chains of HCN and HNC for lithium atoms is an expressive increase of and and a substantial reduction of and .