O efeito da correlação eletrônica em clusters de Boro aromáticos: um estudo via Monte Carlo quântico
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2015-04-08
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Universidade Federal de Goiás
Resumo
In this work we used a combination of density functional theory and quantum
Monte Carlo methods to study the effect of electron correlation on stability and aromaticity
of anionic Boron clusters (B−
3 and B−
4 ). We found that, in general, the cyclic isomer
is energetically more stable than its open linear counterpart. Based on principles of minimum
energy and electrophilicity, and maximum hardness, diffusion Monte Carlo indicates
that B−
3 cluster is aromatic, however, the results are not conclusive with respect to the B−
4
cluster. Calculations were also performed within the Hartree–Fock approximation. From
the obtained results, we analysed the impact of the electron correlation effects in these
clusters and found that the correlation of the electrons contributes significantly to the
ionization potential and electron affinities varying between 31% and 66% of their total
values.
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MOREIRA, E. M. I. O efeito da correlação eletrônica em clusters de Boro aromáticos: um estudo via Monte Carlo quântico. 2015. 50 f. Dissertação (Mestrado em Física) - Universidade Federal de Goiás, Goiânia, 2015.