Um estudo ab initio de propriedades elรฉtricas de cadeias de HCN, HNC, LiCN e LiNC
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2014-04-10
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Universidade Federal de Goiรกs
Resumo
Using Hartree-Fock (HF) and the second-order Mรธller-Plesset perturbation theory
(MP2) methods with the 6-311++G(2d,2p) basis set, we have determined the dipole
moment (๐), static linear polarizability ( ๐ผ) and first hyperpolarizability (๐ฝ๐ก๐๐ก and ๐ฝ๐ป๐
๐)
of the following linear chains : (HCN)๐, (HNC)๐, (LiCN)๐โฒ and (LiNC)๐โฒ (for ๐=1-10
and ๐โฒ = 1โ15). The asymptotic MP2/6-311++G(2d,2p) values of ๐, ๐ผ, ๐ฝ๐ก๐๐ก and ๐ฝ๐ป๐
๐
per unit ( ๐, ๐ผ, ๐ฝ๐ก๐๐ก and ๐ฝ๐ป๐
๐) 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 ๐ and ๐ผ. For the chains of HCN
and HNC, the obtained results shows that the effect of the structural isomerization on
the polymeric values of ๐, ๐ผ, ๐ฝ๐ก๐๐ก and ๐ฝ๐ป๐
๐ 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 ๐ and ๐ผ. 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 ๐ and
๐ผ and a substantial reduction of ๐ฝ๐ก๐๐ก and ๐ฝ๐ป๐
๐.
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LEITE, Idney Resplandes Brandรฃo. Um estudo ab initio de propriedades elรฉtricas de cadeias de HCN, HNC, LiCN e LiNC. 2014. 58 f. Dissertaรงรฃo (Mestrado em Fรญsica), Universidade Federal de Goiรกs, Goiรขnia, 2014.