Vibrational contribution to dipole polarizability and first hyperpolarizability of LiH

Química Nova

Marcello F. Costa²  Mauro C. C. Ribeiro¹ 

[1] ,Universidade Estadual do Oeste do ParanáToledo PR ,Brasil

关键词: ab initio;    polarizability;    hyperpolarizability;   

DOI  :  10.1590/S0100-40422006000600023

来源: SciELO

【 摘 要 】

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.

【 授权许可】

CC BY-NC   
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