Um estudo ab initio de propriedades elétricas de cadeias de HCN, HNC, LiCN e LiNC
Carregando...
Data
2014-04-10
Autores
Título da Revista
ISSN da Revista
Título de Volume
Editor
Universidade Federal de Goiás
Resumo
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 (𝜇), static linear polarizability ( 𝛼) and first hyperpolarizability (𝛽𝑡𝑜𝑡 and 𝛽𝐻𝑅𝑆)
of the following linear chains : (HCN)𝑁, (HNC)𝑁, (LiCN)𝑁′ and (LiNC)𝑁′ (for 𝑁=1-10
and 𝑁′ = 1−15). The asymptotic MP2/6-311++G(2d,2p) values of 𝜇, 𝛼, 𝛽𝑡𝑜𝑡 and 𝛽𝐻𝑅𝑆
per unit ( 𝜇, 𝛼, 𝛽𝑡𝑜𝑡 and 𝛽𝐻𝑅𝑆) 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 𝜇 and 𝛼. For the chains of HCN
and HNC, the obtained results shows that the effect of the structural isomerization on
the polymeric values of 𝜇, 𝛼, 𝛽𝑡𝑜𝑡 and 𝛽𝐻𝑅𝑆 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 𝜇 and 𝛼. 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 𝜇 and
𝛼 and a substantial reduction of 𝛽𝑡𝑜𝑡 and 𝛽𝐻𝑅𝑆.
Descrição
Palavras-chave
Citação
LEITE, Idney Resplandes Brandão. Um estudo ab initio de propriedades elétricas de cadeias de HCN, HNC, LiCN e LiNC. 2014. 58 f. Dissertação (Mestrado em Física), Universidade Federal de Goiás, Goiânia, 2014.