SciELO - Scientific Electronic Library Online

 
vol.29 número6Uma nova síntese de alfa-bromo-acetofenonas e sua aplicação na obtenção de 2-benzoil-benzofuranasMyoglobins: the link between discoloration and lipid oxidation in muscle and meat índice de autoresíndice de assuntospesquisa de artigos
Home Pagelista alfabética de periódicos  

Química Nova

versão impressa ISSN 0100-4042

Resumo

COSTA, Marcello F.  e  RIBEIRO, Mauro C. C.. Vibrational contribution to dipole polarizability and first hyperpolarizability of LiH. Quím. Nova [online]. 2006, vol.29, n.6, pp. 1266-1269. ISSN 0100-4042.  http://dx.doi.org/10.1590/S0100-40422006000600023.

The role played by electron correlation and vibrational correction on the polarizability of the LiH molecule is demonstrated. We present results for the dipole moment, polarizability and first hyperpolarizability of the LiH molecule obtained through many-body perturbation-theory, coupled-cluster and quadratic configuration interaction methods. Our best result for the dipole polarizability, obtained using the QCISD(T) scheme, indicates that the vibrational contribution is appreciable, amounting to ca. 10% of the total polarizability. Regarding the first hyperpolarizability, the vibrational contribution is even more important and has opposite sign in comparison with the electronic contribution.

Palavras-chave : ab initio; polarizability; hyperpolarizability.

        · texto em Inglês     · pdf em Inglês