Theoretical Study on Static First Hyperpolarizabilities of Hypervalent Compounds FnLin+1(n=1—3)

Abstract

Abstract: Using the UMP2/6-311+G(3df) method, eight optimized structures of F_nLi_n+1(n=1—3) with all real frequencies were obtained. The nonlinear optical(NLO) properties of the species were investigated. The results show that the hypervalent compounds have large first hyperpolarizabilities with β₀=2299.2—12322.3 a.u.. It is found that the diffusive electron clouds of hypervalent compounds play very important roles in low excited energies, which results in large first hyperpolarizabilities of F_nLi_n+1. The present investigation indicates that the noncentro-symmetric hypervalent compound is a new kind of potential NLO molecules.

Key words: Ab initio, Hypervalent compound, First hyperpolarizability

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LI Ying, WU Di*. Theoretical Study on Static First Hyperpolarizabilities of Hypervalent Compounds F_nLi_n+1(n=1—3)[J]. Chem. J. Chinese Universities, 2010, 31(9): 1811.

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Theoretical Study on Static First Hyperpolarizabilities of Hypervalent Compounds F_nLi_n+1(n=1—3)

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