Correções vibracionais para as segundas hiperpolarizabilidades de clusters AlnPn
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Data
2015-03-25
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Universidade Federal de Goiás
Resumo
This work presents the vibrational contributions for the static and dynamic second
hyperpolarizabilities of the clusters Al2P2, Al3P3, Al4P4, Al6P6 and Al9P9. The optimized
geometries and the calculations of harmonic vibrational frequencies, dipole moments ( ),
polarizabilities ( ) and first hyperpolarizabilities ( ) were performed at the MP2 level
along with the basis set aug-cc-pVDZ using the GAUSSIAN 09 program. The calculations
of vibrational corrections were performed using the perturbation theoretical method
of Bishop and Kirtman (PT) and a variational methodology (VAR) developed in our research
group. The outcomes show that the vibrational corrections have the same magnitude
order of electronic contributions, therefore cannot be neglected. The results also showed
that PT method is sufficient to obtain the most relevant terms, [ 2] and [ ], but there
are limitations to compute the term [ 2 ], which is related to the system anharmonicities.
The vibrational corrections by atom have a similar convergence trend to that exhibited
by the related electronic contribution by atom as the number of atoms increases. The
nonlinear optical processes IDRI, dc-SHG and dc-K were studied for the dynamic vibrational
corrections. Dynamic results reflect static vibrational results. In particular, the
frequencies of the modes that contribute most in the static limit are associated with the
peaks of the second dynamic hyperpolarizability.
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Citação
FEITOZA, L. S. Correções vibracionais para as segundas hiperpolarizabilidades de clusters AlnPn. 2015. 63 f. Dissertação (Mestrado em Fisica) - Universidade Federal de Goiás, Física, 2015.